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EC number: 205-324-8 | CAS number: 138-32-9
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Conclusions:
- According to REACH Annex VII 7.5, The study does not need to be conducted if the melting point is above 300 °C.
If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient.
On this basis an EPIWIN estimation was performed. However EPIwin recognizes the two assessment entities, which provide different values. - Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- EPIWIN calculation
- GLP compliance:
- no
- Type of method:
- other: EPIWin calculation
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- not measured/tested
- Conclusions:
- EPIwin calculates the vapour pressure of cetrimonium chloride to be:
VP(mm Hg,25 deg C): 2.8E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-008 (Modified Grain method) - Executive summary:
CAS Number: 112-02-7
SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)C
CHEM : 1-Hexadecanaminium, N,N,N-trimethyl-, chloride
MOL FOR: C19 H42 CL1 N1
MOL WT : 320.01
------------------------------ 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) = 3.18
Log Kow (Exper. database match) = 3.23
Exper. Ref: POMONA (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 499.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-008 (Modified Grain method)
Subcooled liquid VP: 2.76E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.68E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.33
log Kow used: 3.23 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 440 mg/L (30 deg C)
Exper. Ref: BOETHLING,RS (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00025942 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-010 atm-m3/mole (2.97E-005 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: 7.220E-012 atm-m3/mole (7.315E-007 Pa-m3/mole)
VP: 2.8E-010 mm Hg (source: MPBPVP)
WS: 16.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (exp database)
Log Kaw used: -7.922 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.152
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7036
Biowin2 (Non-Linear Model) : 0.5765
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7903 (weeks )
Biowin4 (Primary Survey Model) : 3.6551 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4937
Biowin6 (MITI Non-Linear Model): 0.5157
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1522
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): 3.68E-006 Pa (2.76E-008 mm Hg)
Log Koa (Koawin est ): 11.152
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.815
Octanol/air (Koa) model: 0.0348
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.967
Mackay model : 0.985
Octanol/air (Koa) model: 0.736
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.1642 E-12 cm3/molecule-sec
Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.757 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.976 (Junge-Pankow, Mackay avg)
0.736 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.311E+004 L/kg (MCI method)
Log Koc: 4.864 (MCI method)
Koc : 421.3 L/kg (Kow method)
Log Koc: 2.625 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0124 days (HL = 1.029 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.103 (BCF = 126.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.103 (BAF = 126.8)
log Kow used: 3.23 (expkow database)
Volatilization from Water:
Henry LC: 2.93E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.575E+006 hours (1.489E+005 days)
Half-Life from Model Lake : 3.9E+007 hours (1.625E+006 days)
Removal In Wastewater Treatment:
Total removal: 8.20 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.05 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 0.123 7.51 1000
Water 12.1 360 1000
Soil 64.1 720 1000
Sediment 23.7 3.24e+003 0
Persistence Time: 868 hr
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- EPIWIN calculation
- GLP compliance:
- no
- Type of method:
- other: EPIwin calculation
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- not measured/tested
- Conclusions:
- EPIwin calculates the vapour pressure of pTSA to be:
VP(mm Hg,25 deg C): 2.9E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000386 (Modified Grain method) - Executive summary:
CAS Number: 104-15-4
SMILES : O=S(=O)(O)c(ccc(c1)C)c1
CHEM : Benzenesulfonic acid, 4-methyl-
MOL FOR: C7 H8 O3 S1
MOL WT : 172.20
------------------------------ 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) = -0.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.9E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000386 (Modified Grain method)
MP (exp database): 104.5 deg C
BP (exp database): 140 @ 20 mm Hg deg C
Subcooled liquid VP: 1.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00231 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.023e+005
log Kow used: -0.62 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 6.2e+005 mg/L ( deg C)
Exper. Ref: BUDAVARI,S (1989)
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-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-009 atm-m3/mole (2.81E-004 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: 3.248E-012 atm-m3/mole (3.291E-007 Pa-m3/mole)
VP: 2.9E-006 mm Hg (source: MPBPVP)
WS: 2.02E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.62 (KowWin est)
Log Kaw used: -6.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.324
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4965
Biowin2 (Non-Linear Model) : 0.5280
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8860 (weeks )
Biowin4 (Primary Survey Model) : 3.5524 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2963
Biowin6 (MITI Non-Linear Model): 0.2729
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2942
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): 0.00232 Pa (1.74E-005 mm Hg)
Log Koa (Koawin est ): 6.324
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00129
Octanol/air (Koa) model: 5.18E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0446
Mackay model : 0.0938
Octanol/air (Koa) model: 4.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3643 E-12 cm3/molecule-sec
Half-Life = 7.840 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 94.080 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0692 (Junge-Pankow, Mackay avg)
4.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.06 L/kg (MCI method)
Log Koc: 1.206 (MCI method)
Koc : 3.821 L/kg (Kow method)
Log Koc: 0.582 (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) = -1.4151 days (HL = 0.03845 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.042 (BCF = 0.9086)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9086)
log Kow used: -0.62 (estimated)
Volatilization from Water:
Henry LC: 2.78E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.764E+005 hours (1.152E+004 days)
Half-Life from Model Lake : 3.015E+006 hours (1.256E+005 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 0.0596 188 1000
Water 28 360 1000
Soil 71.9 720 1000
Sediment 0.0701 3.24e+003 0
Persistence Time: 658 hr
Referenceopen allclose all
Description of key information
According to REACH Annex VII 7.5, The study does not need to be conducted if the melting point is above 300 °C.
If the melting point is between 200 °C and 300 °C, a limit value based on measurement or a recognised calculation method is sufficient.
On this basis an EPIWIN estimation was suggested. However EPIwin recognizes the two ionic entities of teh salt seperately, which provide different values.
The values for the ionic dissociation products were calculated using EPIWIN and are seperately reported:
EPIwin calculates the vapour pressure of pTSA to be:
VP(mm Hg,25 deg C): 2.9E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000386 (Modified Grain method)
EPIwin calculates the vapour pressure of cetrimonium chloride to be:
VP(mm Hg,25 deg C): 2.8E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-008 (Modified Grain method)
Key value for chemical safety assessment
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
