Supplementary material
Besides the information and results provided in the main text of the paper as well as below as
supplementary information, the comprehensive flow sheets in Aspen Plus®, the detailed results
of the path flow decomposition and the sensitivity analysis can be available upon request.
Part A: Path Flow Decomposition (PFD)1
After identification of open and cycle path flows and establishment of mass balance at each
vertex and for each component the PFIs are calculated as follows.
MVA is only applicable to open component path flows and is represented by:
MVAop  mop .( PPop  PRop )
in which m op , PPop , and PRop correspond respectively to flow rate, the specific value outside
process boundaries (e.g. fuel or sales price), and the purchase price of a specific single
component within open path.
EC is applicable to both open and cycle path flows and is represented by:
U
m p  Au , p (Tm , Pm )
EC p   Qu UP
u 1
 mu,up  Au,up (Tm , Pm )
up 1
in which u is a sub-operation for energy allocation along path flow p, U is the total number of
sub-operations, up is a path flow contributing to the corresponding sub-operations and UP is the
total number of path flows for this sub-operation. Qu is the specific energy consumption required
for sub-operation u, Au ,o is the allocation factor at mean temperatures Tm and pressures Pm . EC
is a new modified version of EWC indicator excluding cost and waste analysis and focusing on
energy issues only.
RQ is also applicable to both open and cycle path flows and is calculated by:
R RP 
, p .Er , rp , p
RQ p   r ,rpFP
r 1 rp 1
 n fp
fp 1
where r is a reactive unit-operation and R is the total number of reactive unit-operations along
path flow p, rp is a reaction and RP is the total number of reactions in reactive unit-operations,
 r ,rp , p is the extent of reaction, fp is the final product and FP is the total number of final products.
AF is only calculated for cycle path flows according to:
AFcp 
mcp
I
EP
PO
i 1
a 1
po1
 ( f i,a   d i, po )
where component c leaves the cycle path cp from its vertex i with a total number of I vertices
and Ep and PO are the number of positively incident edges and the number of process output
flows in i.
Part B: Environmental Health and Safety (EHS) Index
Looking at the environmental category (Figure S1), the air effect and water effect dangerous
properties (DPs) are based upon multiplication of two sub-DPs, namely degradation and hazard
in air and water respectively. For calculation of both degradation classes a frequency distribution
based on EPISuite database was considered. The corresponding functions for index calculations
based on data frequencies are presented in Table S1. For air degradation 700 data points for halflife in air were extracted from AOPWIN and for water degradation 97300 data points for halflife in water were extracted from BIOWIN3. There is no other statistically based index within the
rest of DPs and the corresponding ranges were based upon expert knowledge and regulations.
Moreover, when calculating generic EHS indices for a substance, for those DPs which are
temperature/pressure dependent, ambient conditions are considered. However, when calculating
the same DPs within a process, the corresponding temperature/pressure of the process is taken
into account.
Figure S1: Environmental indices of the EHS framework
Figure S2: Health indices of the EHS framework
Figure S3: Safety indices of the EHS framework
Table S1: Calculation of the indices in the EHS framework.
Category
Prop
Equation
Air
Degradation
Half-life air (days)
a * ( prop  b)
(c  prop )
Air
Hazard
ERPG3(mg/m3)
or
IDLH(mg/m3)
Air Effect
Water
Degradation
Half-life water
(days)
Constants
a  1.06
b  0.5
c  1.4
a 1
a  b * (log( prop )  c)
a1 * exp( b1 * prop )  a2 * exp( b2 * prop )
a3 * exp( b3 * prop )  a4 * exp( b4 * prop )
Water Effect
b  0.25
c 1
a1  1; a2  1
a3  1; a4  19.4
b1  0.05; b2  0.012
b3  0.05; b4  0.16
L(E)C50
(mg/lit)
a  log( prop )
b
Log BCF
a * ( prop  b)
Log Kow
a * ( prop  b)
Irritation
LD 50 dermal
log( prop / b)
a
c
Chronic Toxicity
TLV(mg/m3)
or
MAK-CH (mg/m3)
a  b * log( prop )
Water
Hazard
Accumulation
a3
b4
a  0.5
b2
a  0.5
b3
a 1
b5
c4
a  0.8
b  0.2
ERPG3(mg/m3)
or
IDLH(mg/m3)
Acute Toxicity
Boiling point
(oC)
a 1
a  b * (log( prop )  c)
a(
prop  T
* b)
c
a  0.8
b  0.8
c  200
T  Temperature1
Mobility
Vapor pressure
(bar)
(log( prop )  a )
b
Fire &
Explosion
Flash point
(oC)
prop  T
a(
)
b
Reaction &
Decomposition
-ΔH
decomposition
(kJ/kg)
-
b  0.25
c 1
ΔT
adiabatic(oC)2
-
a 1
b  200
T  Temperature1
prop
)
a
a  3000
prop  a
)
b
a  50
(
(
a4
b5
b  150
1
: Ambient temperature in the case of substance assessment; Process temperature in the case of process assessment
2
: When calculating the Reaction/Decomposition index, adiabatic temperature rise is also considered as an index [0-1] to be multiplied by the original index.
Table S2: EHS relevant properties and index values for THF and toluene, the two main solvents of the case study.
THF
Toluene
Index value
Property
Index value
Property
Air degradation
0.13
Half-life air: 0.75 days
0.48
Half-life air: 2 days
Air Hazard
Air effect
Water degradation
Water Hazard
Water effect
Accumulation
Irritation
Chronic toxicity
Acute toxicity
Mobility
Fire/Explosion
Reaction/Decomposition
0.37
0.05
0.24
0.16
0.04
0.00
0.62
0.25
0.33
0.64
1.00
0.68
Overall
3.61
IDLH: 3220 mg/lit
Half-life water: 15 days
LC50: 230 mg/lit
Log BCF: 0.5
R-codes: 11-19-36/37
TLV: 580 mg/m3
ERPG3: 5000 mg/lit
Boiling point: 65 oC
Flash point: -21.5 oC
Enthalpy of decomposition: 2050
kJ/kg
0.42
0.20
0.24
0.46
0.11
0.00
0.15
0.42
0.50
0.46
1.00
0.72
IDLH: 2055 mg/lit
Half-life water:15 days
LC50: 14.6 mg/lit
Log BCF: 1.5
LD50-dermal: 12220 mg/kg
TLV: 75.2 mg/m3
ERPG3: 1000 mg/lit
Boiling point: 110.6 oC
Flash point: 4 oC
Enthalpy of decomposition: 2160
kJ/kg
3.56
Table S3: EHS relevant properties and index values for MeTHF and CPME, two main solvent alternatives of the case study.
MeTHF
CPME
Index value
Property
Index value
Property
Air degradation
0.06
Half-life air: 0.6 days
0.08
Half-life air: 0.7 days
Air Hazard
0.00
Not available
0.00
Not available
Air effect
0
0
Water degradation
0.24
Half-life water: 15 days
0.24
Half-life water: 15 days
Water Hazard
0.22
LC50: 125 mg/lit
0.36
LC50= 35 mg/lit
Water effect
0.05
0.09
Accumulation
0.00
Log BCF: 0.5
0.00
Log BCF: 0.9
Irritation
0.23
LD50-dermal: 5720 mg/kg
0.35
LD50-dermal: 2000 mg/kg
Chronic toxicity
0.00
R-codes: 11-19-36-37
0.00
R-codes: 11-22-36/38
Acute toxicity
0.00
R-codes: 11-19-36-37
0.37
R-codes: 11-22-36/38
o
Mobility
0.59
Boiling point: 78 C
0.48
Boiling point: 106 oC
Fire/Explosion
1.00
Flash point: -11
1.00
Flash point: -1
Reaction/Decomposition
0.57
Enthalpy of decomposition: 1709
0.66
Enthalpy of decomposition: 2016
(kJ/kg)
Overall
2.44
(kJ/kg)
2.95
Part C: LCIA for incineration and waste water treatment
Table S4: Calculation of cumulative energy demand (CED) for incineration2
Consumption
Unit
Avg. Factor
CED
3
Natural gas
m /t
1.695
1.186
Drink water
kg/t
4343.75
0.005
HCl 32%
kg/t
7.75
17.1
NH4OH 25%
kg/t
2.9475
48.7
Electricity
kWh/t
287.25
7.71
Steam
kWh/MJ total energy entered
0.206275
-3.92
Electricity
kWh/MJ total energy entered
0.015275
-7.71
Natural gas
m3/t N in water
178.5
1.186
NH4OH 25%
kg/t N in water
304
48.7
CaCl2 77%
kg/t P in water
8177
10.94
Polyelectrolyte
kg/t metal in water
117.9425
60.6
FeCl3
kg/t metal in water
222.1725
16.31
Unit
High pressure at consumer (MJ/MJ)
Tap water at user (MJ/kg)
MJ/kg
Ammonia liquid at plant (MJ/kg)
High voltage ,production (MJ/kWh)
MJ/kg
High voltage ,production (MJ/kWh)
High pressure at consumer (MJ/MJ)
Ammonia liquid at plant (MJ/kg)
Calcium chloride at plant
MJ/kg
iron (III) chloride, 40% in H2O, at plant
In the original framework2, more factors (i.e., chemical elements) than those presented in Table S4 were considered for CED
calculation; however in this case study none of those above elements existed in the waste streams sent to incineration unit, therefore
the values are not reported.
Table S5: Calculation of cumulative energy demand (CED) for waste water treatment3
Energy and Auxiliaries
Unit
Avg. Factor
CED (Ecoinvent)4
Consumption
Process-dependent allocation
3
Steam (10 bar)
kg/m wastewater
0.12
3.917
3
CaO(Quicklime)
kg/m wastewater
0.493
5.102
3
NaOH (50%)
kg/m wastewater
0.564
13.263
3
H2SO4 (96%)
kg/m wastewater
0.223
1.717
3
Antifoaming agent
kg/m wastewater
0.012
70.596
Unit
(MJ/kg)
(MJ/kg)
(MJ/kg)
(MJ/kg)
(MJ/kg)
Electricity
Electricity
Electricity
Phosphate precipitant (Iron Chloride)
Flocculent (Polyelectrolyte)
Product-dependent allocation
MJ/kg (NH4)+ -N
10.19
MJ/kg TOC degradable
MJ/kg (NO3)- -N
kg/kg (PO4)3- -P
kg/kg TOC total
7.704
-5.508
5.29
0.005
7.71
7.71
7.71
16.3
60.6
High voltage ,production
(MJ/kWh)
(MJ/kg)
(MJ/kg)
(MJ/kg)
(MJ/kg)
Part D: Database of EHS/LCIA Heuristics and Rules of Thumbs for Path flow
Decomposition.
Table S6 5-15: EHS generic heuristics
General class
Heuristic
Kletz’s rule
Reduce the amount of path flows to reduce
Intensification
inventories
Replace path flows with a less hazardous one.
Substitution
Avoid common paths of path flows with hazardous
Limitation of effect/Attenuation
profiles.
Adjust path flow conditions close to ambience.
Limitation of effect/Attenuation
Reduce path flows containing oxygen.
Limitation of effect/Attenuation
Avoid path flows with flammable material in low
Limitation of effect/Attenuation
pressure systems.
Reroute path flows of low boiling substances to meet
Limitation of effect/Attenuation
those of high boiling substances.
Eliminate impurity related path flows or decrease
Intensification
their path.
Decrease the number of path flows in the same unit
Simplification/Intensification
operation.
Use excess of non hazardous substances in relevant
Limitation of effect/Attenuation
path flows.
Reroute partially cycle path flows to decrease
Limitation of effect/Attenuation
inventories.
Remove/reduce cycle path flows to decrease
Simplification/Intensification
inventories.
Reduce the number of process operations to reduce
Simplification/Intensification
the transfer of path flows.
Deplete path flows as early as possible to reduce the
Simplification/Limitation of
number of process operations they pass leading to
effect/Attenuation
fewer transfer operations.
Reduce the source of path flows that end up in waste
Intensification
water treatment.
Reaction specific
Heuristic
Kletz’s rule
If path flows indicate a runaway reaction hazard,
reduce the adiabatic temperature rise by rerouting
Limitation of effect/Attenuation
other path flows in the specific unit operation.
Introduce path flows consisting of solvents to dilute
Limitation of effect/Attenuation
the solution.
Reduce/reroute path flows with boiling points below
Intensification/Limitation of effect
the operating temperature.
Substitute path flows of auxiliaries having low boiling
Substitution
point.
Alternate the reactor conditions affecting hazardous
Limitation of effect/Attenuation
path flows contributing to reaction (RQ>0)
Optimize recovery of those path flows with RQ≥0
Limitation of effect/Attenuation
with respect to their AF.
Minimize recovery of those path flows with RQ<0.
Intensification/Simplification
Introduce parallel reactors for reactions affected by
Intensification/Limitation of
hazardous path flows.
effect/Attenuation
Minimize the volume of the reactor the path flow
Intensification
passes through using continuous systems.
Reduce reactivity by adding path flows containing
Limitation of effect/Attenuation
stabilizers/ inhibitors
Separation specific
Heuristic
Kletz’s rule
Use alternative entrainer if open path flows indicate
Substitution
inefficient separation.
Use alternative recovery system to separate the path
Substitution
flows.
Optimize recovery of those path flows with RQ≥0
Limitation of effect/Attenuation
with taking into account their AF.
Minimize recovery of those path flows with RQ<0.
Intensification/Simplification
Reroute path flows for separation of hazardous
Intensification
materials to reduce inventories.
For path flows participating in distillations optimize
the distillation system (type, sequencing, etc.)
Simplification/Intensification/Limitation
according to existing rules of thumb (relative
of effect/Attenuation
volatility, feeding stage of entrainers, etc.)
Storage specific
Heuristic
Kletz rule
Reduce the inventories of open paths undergoing
Intensification
storage.
Store under ambient conditions, wherever possible.
Limitation of effect/Attenuation
Add path flows with high boiling inert chemicals.
Limitation of effect/Attenuation
Store path flows as refrigerated liquids at atmospheric
pressure rather than under pressure at ambient
Limitation of effect/Attenuation
temperature.
Table S716-19: LCIA generic heuristics
Resource recovery heuristics
Recycle (partially or totally) path flows at that vertex of the path that belongs to the least path
flows.
Recycle path flows of non-biodegradable materials.
Substitute path flows of traditional organic solvents, such as chlorinated and aromatic
hydrocarbons, by more environmentally benign alternatives.
Recover path flows of primary materials if direct recycling is not efficient.
Heat recovery heuristics
Use path flows of waste raw materials to produce energy.
Reduce the EI of path flows crossing energy intensive separation processes, such as distillations.
Integrate path flows with a temperature difference larger than 20 oC.
Waste treatment heuristics
Prevent formation of path flows which end up in waste water treatment facilities rather than
treating them.
For path flows that are not recovered optimize mixing/splitting scenarios before assignment to
waste treatment units.
Increase the ratio of path flows of renewable feedstock to path flows of depleting sources for
those path flows sent to waste treatment units.
Table S85-19: Rules of thumb
Rules of thumb
Prioritize intensification to substitution for cost reasons.
Be aware of the trade-offs between attenuation and intensification.
Consider alternative process chemistry routes to avoid creating hazardous substances.
Simplify process flowsheets by combining unit operations (e.g., reaction and mixing, reaction
and distillation, reaction and extraction, mixing and drying or heat exchange, etc.)
Consider that continuous processes are usually safer than batch ones (e.g., a batch reactor
contains more material for a given output compared to a continuous one, heat evolution is
steadier in continuous processes, heat and mass transfer are greater reducing reaction times, etc.).
Consider that continuous processes usually generate less waste than batch ones.
Couple distillation columns wherever possible.
Consider LLE based separation (e.g., decantation, liquid-liquid extraction etc.) as alternatives to
energy intensive distillation.
Consider absorption, adsorption, membrane separation as alternatives to energy intensive
distillation when LLE based separation is not favorable.
Reduce the inventory of hazardous material in shell and tube heat exchangers by putting the
more hazardous material in the tubes.
Reduce the inventory in heat exchangers by extended surface area, higher temperature
differences, and higher flow rates.
Minimize the inventories and transfers of intermediate products by using them at the point (i.e.,
equipment) of production
Use gravity or gas pressure instead of pumps for moving unstable liquids.
Dilute peroxides before transport.
Control the heat release by appropriate dosing profile in semi batch reactors.
Do not mix reactive chemicals in storage tanks.
Optimize the reaction temperature profile considering all crucial information about
decomposition reactions.
Use different vessels for different stages.
Minimize the most important inventories, i.e., flammable or toxic liquids, liquids under pressure
and temperatures above their atmospheric pressure boiling points.
Consider poor selection of solvent and process inefficiencies as the main cause of solvent waste.
Reduce the number of steps and unit operations in a synthetic route (i.e., this is more commonly
known as telescoping which could lead to more efficient processes that require less auxiliaries
and produce less wastes).
Design heat exchange operations with the following specifications: the outflow temperature
range (°C) for heat transfer fluids should be 207<T<400, for steam T<207, for furnaces 400<T,
for cooling water (at 20 oC) 25<T, for refrigeration systems T<25.
Use electricity at the source of generation or account for 40% energy loss due to transmission
and distribution.
For process temperatures (°C) 250<T<400 use appropriate heating medium other than steam for
efficient heat transfer.
Consider that the environmental impact in cooling systems using cooling water is small, the
environmental impact of cooling is associated with electricity and the environmental impact of
heating with non-renewable fuel combustion.
Part E: Thermodynamic method selection
For modeling the alternative solvent recovery systems, vapor-liquid equilibrium experimental
data were available from DECHEMA20 for five binary mixtures. As shown in Table S9, the
THF/Water binary mixture was very well predicted by both NRTL and Wilson methods. Using
ethylene glycol as an entrainer, the experimental data were well predicted for the THF/Ethylene
glycol binary mixture, again by both NRTL and Wilson models. However, for the
Water/Ethylene glycol binary mixture, none of the methods was suitable. Moreover, for the
Glycerol/Water binary mixture, both NRTL and Wilson work well. Therefore, for all the ternary
systems involving ethylene glycol and glycerol, the NRTL model was chosen. On the other hand,
the Water/Propanediol binary mixture was well predicted with the UNIQUAC model, and in that
case, the UNIQUAC model parameters for THF/Water were fitted using available experimental
data (Table S10). In the case of hexanediol, no experimental data was available, and therefore,
since the THF/Water azeotrope was better predicted by the NRTL method, this method was used
for the ternary system. For the MeTHF/Water/Entrainer ternary mixtures no experimental data
existed. The MeTHF/Water azeotrope was better predicted by the UNIFAC method, and
therefore, this method was also chosen for the MeTHF/Water/Entrainer ternary mixtures..
Table S920: Available binary experimental data and the corresponding best thermodynamic
method
THF MeTHF
Water
Ethylene
Glycerol Propanediol Hexanediol
glycol
THF
NRTL &
NRTL &
Wilson
Wilson
MeTHF
Water
None
NRTL & UNIQUAC
Wilson
Ethylene
Glycol
Glycerol
Propanediol
Hexanediol
Table S10: UNIQUAC parameters for the THF/Water binary mixture (Temperature Units: oC)21
aij
0.588145853
aji
-0.38783090
bij
-611.057800
bji
236.1184000
cij
0.0
cji
0.0
dij
dji
Tlower
Tupper
eij
eji
0.0
0.0
63.41000000
100.0000000
0.0
0.0
Part F: Batch extractive distillation (EDb)
Batch distillation is a commonly used technique in specialty and fine chemical industry.
However, because of the use of entrainers, there are more parameters influencing the
performance of batch extractive distillation including the entrainer feed location and flow rate
with respect to the pot volume, heat duty and reflux ratio. Three pre-operating steps are reported
in the literature22 for efficient separation of the first volatile component:

Operating the column under total reflux without feeding the entrainer.

Operating the column under total reflux with feeding the entrainer.

Operating the column at finite reflux with feeding the entrainer.
In this study the following steps were performed in Aspen Batch Distillation®21:
 Step 1: Charging the THF/Water mixture in the column and heating at total reflux
conditions to reach azeotrope composition at distillate.

Step 2: Feeding the entrainer at a specified stage in the column under total reflux to reach
the maximum THF mass fraction in the distillate.

Step 3: Operating at finite reflux ratio with entrainer feed at a specified stage and a
specific heat duty collecting pure THF in distillate receiver-1.

Step 4: Operating at finite reflux ratio with entrainer feed at a specified stage and a
specific heat duty collecting THF containing small amount of water in distillate receiver2 to be sent to the incineration unit.

Step 5: Operating at finite reflux ratio with entrainer feed at a specified stage and a
specific heat duty collecting water with small amount of entrainer in distillate receiver-3
to be sent to WWT facilities.

Step 6: Collecting pure entrainer from the pot.
Part G: Sensitivity analysis
Table S11 presents the values behind the +/- notation of Table 6 in the main text. More details
about the sensitivity analysis are provided in Figures S4a, S4b, S5a and S5b. Figures S4a and
S4b depict the entainer to feed stage ratio versus the recovery for EDb and EDc, respectively. As
an example, recovering THF from the THF/Water mixture using EDb with glycol and entrainer
to feed stage ratio equal to 3.5 resulted in a recovery of 90% while 100% recovery was reached
by increasing this ratio to 10. For every process alternative, the last point with highest value on
the x-axis represents the maximum achieved recovery in that specific system. After that point,
increasing the entrainer to feed stage ratio resulted in lower recovery. Figures S5a and S5b show
the number of stages versus recovery for EDb, EDc, PSc, and EXc. In the case of EDb and EDc
the number of stages refers to the first column where THF is separated from water by addition of
an entrainer. As it can be seen by increasing the number of stages the THF recovery was
increased, which also corresponds to less column inventory and to less amount of entrainer. In
the case of PSc the number of stages refers to both columns and the conclusions are similar. For
the case of EXc, the number of stages refers to the distillation column after the extraction.
Table S11: Sensitivity analysis results for the original process layout using THF as solvent. The
various alternatives (A1-A16) are according to Table 6 in the main text. The values refer to % of
change from the base case values.
POP
Reboiler
Condenser Entrainer
Duty
Duty
A1
Recovery
LCIA op
EHSop
EHScp
Mass
-0.8
-5.7
4.4
-5.5
-4.2
-2.7
-6.5
A2
-11.8
-1.3
-12
6.9
-7.4
-7
-14.4
A3
-3.2
-1
-7.1
7.1
-6.9
-0.9
-1.8
A4
-5.8
-1.9
-8.9
15.1
-12.4
-5.2
-5.6
A5
-1.2
-1.4
-1.9
11.2
-2.4
-11
-11.3
A6
1.7
1.7
-2.2
8.8
-1.6
-8.7
-10.3
A7
-0.7
-0.6
-9
12.3
-8.7
-2.5
-12.5
A8
0.1
-0.3
-10.3
7.7
-9.2
-0.5
-1.5
A9
-12.3
-7.6
-9.4
12.6
-6.6
-2.3
-6.9
A10
-13.7
-10.4
-10.7
14.9
-7.8
-3.7
-12.2
A11
-5.4
-2.2
-6.6
7.5
-3.4
-0.8
-7
A12
-7.4
-2.8
-10.1
11
-6.9
-6.1
-5.6
A13
-7.6
-3.1
-0.9
13.4
-4.1
-13.2
-13.8
A14
-9.6
-5.2
-1.6
9.2
-1.7
-6.6
-7.9
A15
-3.4
-2.9
-0.5
14.1
-11.2
-15.4
-8.7
A16
-4.5
-4.7
-1.5
9.8
-9.9
-1.2
-5.9
Figure S4a: Sensitivity analysis for extractive distillation operated in batch mode (EDb)
considering the effect of entrainer to feed stage ratio in solvent recovery for various entrainers.
Figure S4b: Sensitivity analysis for extractive distillation operated in continuous mode (EDc)
considering the effect of entrainer to feed stage ratio in solvent recovery for various entrainers.
Figure S5a: Sensitivity analysis for extractive distillation operated in batch mode (EDb)
considering the effect of number of stages in solvent recovery for various entrainers.
Figure S5b: Sensitivity analysis for extractive distillation (EDc), extraction (EXc) and pressure
swing distillation (PSc) operated in continuous mode considering the effect of number of stages
in solvent recovery for various entrainers.
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