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Registration Dossier
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EC number: 250-796-0 | CAS number: 31774-90-0
Physical & Chemical properties
Partition coefficient
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Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 22 June 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- OECD study on analytical log Kow determination will be submitted after a suitable method for the test item was identified. As preliminary information EPISUITE KOWWIN derived estimates of the anionic and cationic fragments as well as of other organic reaction products are provided.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative. - Qualifier:
- according to guideline
- Guideline:
- other: Estimation of log Kow using KOWWIN v1.68
- Deviations:
- yes
- Remarks:
- QSAR calculation was performed with ionic fragments/components of the UVCB.
- GLP compliance:
- no
- Other quality assurance:
- other: Estimation of log Kow using KOWWIN v1.68
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Log Kow calculation/estimate of 2-ethoxy-N,N-bis(2-ethoxyethyl)ethan-1-amine component of the test item.
SMILES : CCOCCN(CCOCC)CCOCC - Key result
- Type:
- log Pow
- Partition coefficient:
- 0.69
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: CCOCCN(CCOCC)CCOCC
- Details on results:
- Log Kow calculation/estimate of 2-ethoxy-N,N-bis(2-ethoxyethyl)ethan-1-amine component of the test item.
CAS Number: (null)
SMILES : CCOCCN(CCOCC)CCOCC
CHEM :
MOL FOR: C12 H27 N1 O3
MOL WT : 233.35
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00358 (Modified Grain method)
VP (Pa, 25 deg C) : 0.477 (Modified Grain method)
Subcooled liquid VP: 0.00607 mm Hg (25 deg C, Mod-Grain method)
: 0.809 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.674e+004
log Kow used: 0.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0584e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.21E-010 atm-m3/mole (3.25E-005 Pa-m3/mole)
Group Method: 2.18E-012 atm-m3/mole (2.21E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.432E-008 atm-m3/mole (1.451E-003 Pa-m3/mole)
VP: 0.00358 mm Hg (source: MPBPVP)
WS: 7.67E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.69 (KowWin est)
Log Kaw used: -7.882 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.572
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6109
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4027 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1938 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3835
Biowin6 (MITI Non-Linear Model): 0.1903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0153
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.809 Pa (0.00607 mm Hg)
Log Koa (Koawin est ): 8.572
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.71E-006
Octanol/air (Koa) model: 9.16E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000134
Mackay model : 0.000296
Octanol/air (Koa) model: 0.00728
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 196.7487 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.652 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000215 (Junge-Pankow, Mackay avg)
0.00728 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.35 L/kg (MCI method)
Log Koc: 1.437 (MCI method)
Koc : 9.324 L/kg (Kow method)
Log Koc: 0.970 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8002 days (HL = 0.01584 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.037 (BCF = 1.09)
Log BAF Arnot-Gobas method (upper trophic) = 0.037 (BAF = 1.09)
log Kow used: 0.69 (estimated)
Volatilization from Water:
Henry LC: 2.18E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.103E+008 hours (1.709E+007 days)
Half-Life from Model Lake : 4.476E+009 hours (1.865E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.23e-005 1.3 1000
Water 26.4 900 1000
Soil 73.5 1.8e+003 1000
Sediment 0.0847 8.1e+003 0
Persistence Time: 1.33e+003 hr - Conclusions:
- According to KOWWIN v1.68 the estimated Log Kow of the neutral component 2-ethoxy-N,N-bis(2-ethoxyethyl)ethan-1-amine (SMILES code = CCOCCN(CCOCC)CCOCC) of the test item is 0.69.
- Executive summary:
According to KOWWIN v1.68 the estimated Log Kow of the neutral component 2-ethoxy-N,N-bis(2-ethoxyethyl)ethan-1-amine (SMILES code = CCOCCN(CCOCC)CCOCC) of the test item is 0.69.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 22 June 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- OECD study on analytical log Kow determination will be submitted after a suitable method for the test item was identified. As preliminary information EPISUITE KOWWIN derived estimates of the anionic and cationic fragments as well as of other organic reaction products are provided.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative. - Qualifier:
- according to guideline
- Guideline:
- other: Estimation of log Kow using KOWWIN v1.68
- Deviations:
- yes
- Remarks:
- QSAR calculation was performed with ionic fragments/components of the UVCB.
- GLP compliance:
- no
- Other quality assurance:
- other: Estimation of log Kow using KOWWIN v1.68
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Log Kow calculation/estimate of 2-[bis(2-ethoxyethyl)amino]ethan-1-ol component of the test item.
SMILES : CCOCCN(CCOCC)CCO - Key result
- Type:
- log Pow
- Partition coefficient:
- -0.5
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: CCOCCN(CCOCC)CCO
- Details on results:
- Log Kow calculation/estimate of 2-[bis(2-ethoxyethyl)amino]ethan-1-ol component of the test item.
CAS Number: (null)
SMILES : CCOCCN(CCOCC)CCO
CHEM :
MOL FOR: C10 H23 N1 O3
MOL WT : 205.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000121 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0161 (Modified Grain method)
Subcooled liquid VP: 0.000263 mm Hg (25 deg C, Mod-Grain method)
: 0.0351 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.55E-013 atm-m3/mole (7.65E-008 Pa-m3/mole)
Group Method: 1.17E-014 atm-m3/mole (1.19E-009 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.269E-011 atm-m3/mole (3.312E-006 Pa-m3/mole)
VP: 0.000121 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.50 (KowWin est)
Log Kaw used: -10.511 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0914
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6333 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3735 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5768
Biowin6 (MITI Non-Linear Model): 0.5060
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5717
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0351 Pa (0.000263 mm Hg)
Log Koa (Koawin est ): 10.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.56E-005
Octanol/air (Koa) model: 0.00252
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00308
Mackay model : 0.0068
Octanol/air (Koa) model: 0.168
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.0107 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.764 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00494 (Junge-Pankow, Mackay avg)
0.168 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.9784 L/kg (Kow method)
Log Koc: -0.009 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4250 days (HL = 0.003759 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8991)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8991)
log Kow used: -0.50 (estimated)
Volatilization from Water:
Henry LC: 1.17E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.17E+010 hours (2.988E+009 days)
Half-Life from Model Lake : 7.822E+011 hours (3.259E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39e-007 1.53 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr - Conclusions:
- According to KOWWIN v1.68 the estimated Log Kow of the neutral component 2-[bis(2-ethoxyethyl)amino]ethan-1-ol (SMILES code = CCOCCN(CCOCC)CCO) of the test item is -0.50.
- Executive summary:
According to KOWWIN v1.68 the estimated Log Kow of the neutral component 2-[bis(2-ethoxyethyl)amino]ethan-1-ol (SMILES code = CCOCCN(CCOCC)CCO) of the test item is -0.50.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 22 June 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- OECD study on analytical log Kow determination will be submitted after a suitable method for the test item was identified. As preliminary information EPISUITE derived estimates on the anionic and cationic fragments as well as of other organic reaction products are provided.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative. - Qualifier:
- according to guideline
- Guideline:
- other: Estimation of log Kow using KOWWIN v1.68
- Deviations:
- yes
- Remarks:
- QSAR calculation was performed with ionic fragments/components of the UVCB.
- GLP compliance:
- no
- Other quality assurance:
- other: Estimation of log Kow using KOWWIN v1.68
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Log Kow calculation/estimate of 2,2',2''-nitrilotri(ethan-1-ol) component of the test item.
SMILES : OCCN(CCO)CCO - Key result
- Type:
- log Pow
- Partition coefficient:
- -2.48
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: OCCN(CCO)CCO
- Details on results:
- Log Kow calculation/estimate of 2,2',2''-nitrilotri(ethan-1-ol) component of the test item.
CAS Number: 102-71-6
SMILES : OCCN(CCO)CCO
CHEM :
MOL FOR: C6 H15 N1 O3
MOL WT : 149.19
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -2.48
Log Kow (Exper. database match) = -1.00
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000451 (Modified Grain method)
MP (exp database): 20.5 deg C
BP (exp database): 335.4 deg C
VP (exp database): 3.59E-06 mm Hg (4.79E-004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.00 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.18E-012 atm-m3/mole (4.23E-007 Pa-m3/mole)
Group Method: 3.38E-019 atm-m3/mole (3.42E-014 Pa-m3/mole)
Exper Database: 7.05E-13 atm-m3/mole (7.14E-008 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.635E-013 atm-m3/mole (6.723E-008 Pa-m3/mole)
VP: 3.38E-006 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.00 (exp database)
Log Kaw used: -10.540 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9474
Biowin2 (Non-Linear Model) : 0.8830
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0946 (weeks )
Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9634
Biowin6 (MITI Non-Linear Model): 0.9511
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3155
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000479 Pa (3.59E-006 mm Hg)
Log Koa (Koawin est ): 9.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00627
Octanol/air (Koa) model: 0.000851
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.185
Mackay model : 0.334
Octanol/air (Koa) model: 0.0638
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.5347 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.161 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.259 (Junge-Pankow, Mackay avg)
0.0638 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.3046 L/kg (Kow method)
Log Koc: -0.516 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0495 days (HL = 0.0008924 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)
log Kow used: -1.00 (expkow database)
Volatilization from Water:
Henry LC: 7.05E-013 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.014E+009 hours (4.227E+007 days)
Half-Life from Model Lake : 1.107E+010 hours (4.611E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.61e-005 2.32 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr - Conclusions:
- According to KOWWIN v1.68 the estimated Log Kow of the component (SMILES code = OCCN(CCO)CCO) of the test item is -2.48.
- Executive summary:
According to KOWWIN v1.68 the estimated Log Kow of the component (SMILES code = OCCN(CCO)CCO) of the test item is -2.48.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 22 June 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- OECD study on analytical log Kow determination will be submitted after a suitable method for the test item was identified. As preliminary information EPISUITE KOWWIN derived estimates of the anionic and cationic fragments as well as of other organic reaction products are provided.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative. - Qualifier:
- according to guideline
- Guideline:
- other: Estimation of log Kow using KOWWIN v1.68
- Deviations:
- yes
- Remarks:
- QSAR calculation was performed with ionic fragments/components of the UVCB.
- GLP compliance:
- no
- Other quality assurance:
- other: Estimation of log Kow using KOWWIN v1.68
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Log Kow calculation/estimate of 2-ethoxy-N-ethyl-N,N-bis(2-hydroxyethyl)ethan-1-aminium cationic fragment of the test item.
SMILES : CCOCC[N+](CCO)(CC)CCO - Key result
- Type:
- log Pow
- Partition coefficient:
- -1.77
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES: CCOCC[N+](CCO)(CC)CCO
- Details on results:
- Log Kow calculation/estimate of 2-ethoxy-N-ethyl-N,N-bis(2-hydroxyethyl)ethan-1-aminium cationic fragment of the test item.
CAS Number: (null)
SMILES : CCOCCN(H)(CCO)(CC)CCO
CHEM :
MOL FOR: C10 H25 N1 O3
MOL WT : 207.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.96E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.28E-010 (Modified Grain method)
Subcooled liquid VP: 2.96E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.95E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2713e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-020 atm-m3/mole (1.72E-015 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.080E-018 atm-m3/mole (1.095E-013 Pa-m3/mole)
VP: 3.96E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.77 (KowWin est)
Log Kaw used: -18.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.388
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6189
Biowin2 (Non-Linear Model) : 0.2443
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0523 (weeks )
Biowin4 (Primary Survey Model) : 3.7978 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8060
Biowin6 (MITI Non-Linear Model): 0.8977
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4554
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.95E-008 Pa (2.96E-010 mm Hg)
Log Koa (Koawin est ): 16.388
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 76
Octanol/air (Koa) model: 6E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.1262 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.563 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.08819 L/kg (Kow method)
Log Koc: -1.055 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0738 days (HL = 0.008437 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8935)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8935)
log Kow used: -1.76 (estimated)
Volatilization from Water:
Henry LC: 1.7E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.959E+016 hours (2.066E+015 days)
Half-Life from Model Lake : 5.41E+017 hours (2.254E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45e-009 3.12 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr - Conclusions:
- According to KOWWIN v1.68 the estimated Log Kow of the 2-ethoxy-N-ethyl-N,N-bis(2-hydroxyethyl)ethan-1-aminium cationic fragment (SMILES code = CCOCCN(H)(CCO)(CC)CCO) of the test item is -1.77.
- Executive summary:
According to KOWWIN v1.68 the estimated Log Kow of the 2-ethoxy-N-ethyl-N,N-bis(2-hydroxyethyl)ethan-1-aminium cationic fragment (SMILES code = CCOCCN(H)(CCO)(CC)CCO) of the test item is -1.77.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- OECD study on analytical log Kow determination will be submitted after a suitable method for the test item was identified. As preliminary information EPISUITE derived estimates on the anionic and cationic fragments as well as of other organic reaction products are provided.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative. - Qualifier:
- according to guideline
- Guideline:
- other: Estimation of log Kow using KOWWIN v1.68
- Deviations:
- yes
- Remarks:
- QSAR calculation was performed with ionic fragments/components of the UVCB.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Log Kow calculation/estimate of ethylsulfate anionic fragment of the test item.
SMILES : O=S(=O)(O)OCC - Analytical method:
- not specified
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -2.49
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES : O=S(=O)(O)OCC
- Details on results:
- Log Kow calculation/estimate of ethylsulfate anionic fragment of the test item.
CAS Number: (null)
SMILES : O=S(=O)(O)OCC
CHEM :
MOL FOR: C2 H6 O4 S1
MOL WT : 126.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00137 (Modified Grain method)
VP (Pa, 25 deg C) : 0.182 (Modified Grain method)
Subcooled liquid VP: 0.0025 mm Hg (25 deg C, Mod-Grain method)
: 0.333 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-008 atm-m3/mole (1.09E-003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.274E-010 atm-m3/mole (2.304E-005 Pa-m3/mole)
VP: 0.00137 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.49 (KowWin est)
Log Kaw used: -6.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.865
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6875
Biowin2 (Non-Linear Model) : 0.7717
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9204 (weeks )
Biowin4 (Primary Survey Model) : 3.6658 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3867
Biowin6 (MITI Non-Linear Model): 0.3393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7825
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.333 Pa (0.0025 mm Hg)
Log Koa (Koawin est ): 3.865
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-006
Octanol/air (Koa) model: 1.8E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000325
Mackay model : 0.000719
Octanol/air (Koa) model: 1.44E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.9611 E-12 cm3/molecule-sec
Half-Life = 11.129 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000522 (Junge-Pankow, Mackay avg)
1.44E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.894 L/kg (MCI method)
Log Koc: 0.897 (MCI method)
Koc : 0.512 L/kg (Kow method)
Log Koc: -0.291 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3562 days (HL = 0.004403 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.49 (estimated)
Volatilization from Water:
Henry LC: 1.08E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.088E+004 hours (2537 days)
Half-Life from Model Lake : 6.643E+005 hours (2.768E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.227 267 1000
Water 32 360 1000
Soil 67.7 720 1000
Sediment 0.0693 3.24e+003 0
Persistence Time: 618 hr - Conclusions:
- According to KOWWIN v1.68 the estimated Log Kow of the anionic ethylsulfate fragment (SMILES code = O=S(=O)(O)OCC) of the test item is -2.49.
- Executive summary:
According to KOWWIN v1.68 the estimated Log Kow of the anionic ethylsulfate fragment (SMILES code = O=S(=O)(O)OCC) of the test item is -2.49.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- An OECD study on analytical log Kow determination will be submitted after a suitable method for the test item was identified. As preliminary information EPISUITE derived estimates on the anionic and cationic fragments as well as of other organic reaction products are provided.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative. - Qualifier:
- according to guideline
- Guideline:
- other: Estimation of log Kow using KOWWIN v1.68
- Deviations:
- yes
- Remarks:
- QSAR calculation was performed with ionic fragments/components of the UVCB.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Log Kow calculation/estimate of ethyltris(2-hydroxyethyl)ammonium cationic fragment of the test item.
SMILES : OCCN(CCO)(CCO)CC - Analytical method:
- not specified
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -6.21
- Temp.:
- 25 °C
- Remarks on result:
- other: SMILES : OCCN(CCO)(CCO)CC
- Details on results:
- Log Kow calculation of ethyltris(2-hydroxyethyl)ammonium cation fragment of the test item.
CAS Number: (null)
SMILES : OCCN(CCO)(CCO)CC
CHEM :
MOL FOR: C8 H20 N1 O3
MOL WT : 178.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -6.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 486.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 206.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.57E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.76E-011 (Modified Grain method)
Subcooled liquid VP: 5.45E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.27E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -6.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.34E-019 atm-m3/mole (6.42E-014 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.541E-019 atm-m3/mole (1.561E-014 Pa-m3/mole)
VP: 6.57E-013 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -6.21 (KowWin est)
Log Kaw used: -16.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.376
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1389
Biowin2 (Non-Linear Model) : 0.9788
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2852 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9789 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0023
Biowin6 (MITI Non-Linear Model): 0.9752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8990
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.27E-009 Pa (5.45E-011 mm Hg)
Log Koa (Koawin est ): 10.376
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 413
Octanol/air (Koa) model: 0.00583
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.318
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.3882 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.404 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.318 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.0003803 L/kg (Kow method)
Log Koc: -3.420 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.6716 days (HL = 0.000213 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -6.21 (estimated)
Volatilization from Water:
Henry LC: 6.34E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.233E+015 hours (5.137E+013 days)
Half-Life from Model Lake : 1.345E+016 hours (5.604E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.62e-007 4.81 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr - Conclusions:
- According to KOWWIN v1.68 the estimated Log Kow of the cationic ethyltris(2-hydroxyethyl)ammonium fragment of the test item (SMILES code = OCCN(CCO)(CCO)CC) is -6.21.
- Executive summary:
According to KOWWIN v1.68 the estimated Log Kow of the cationic ethyltris(2-hydroxyethyl)ammonium fragment of the test item (SMILES code = OCCN(CCO)(CCO)CC) is -6.21.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative.
Referenceopen allclose all
Description of key information
According to KOWWIN v1.68 the estimated Log Kow of the anionic ethylsulfate fragment (SMILES code = O=S(=O)(O)OCC) of the test item is -2.49.
According to KOWWIN v1.68 the estimated Log Kow of the neutral component 2,2',2''-nitrilotri(ethan-1-ol) (SMILES code = CCOCCN(CCOCC)CCO) of the test item is -2.48.
According to KOWWIN v1.68 the estimated Log Kow of the cationic ethyltris(2-hydroxyethyl)ammonium fragment of the test item (SMILES code = OCCN(CCO)(CCO)CC) is -6.21.
According to KOWWIN v1.68 the estimated Log Kow of the neutral component 2-[bis(2-ethoxyethyl)amino]ethan-1-ol (SMILES code = CCOCCN(CCOCC)CCO) of the test item is -0.50.
According to KOWWIN v1.68 the estimated Log Kow of the cationic 2-ethoxy-N-ethyl-N,N-bis(2-hydroxyethyl)ethan-1-aminium fragment of the test item (SMILES code = CCOCCN(H)(CCO)(CC)CCO is -1.77.
According to KOWWIN v1.68 the estimated Log Kow of the neutral component 2-ethoxy-N,N-bis(2-ethoxyethyl)ethan-1-amine (SMILES code = CCOCCN(CCOCC)CCOCC) of the test item is 0.69.
Based on this estimate and in line with the findings of the water solubility study, the test item is not expected to be bioaccumulative.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.49
- at the temperature of:
- 25 °C
Additional information
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