Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 939-607-9 | CAS number: 1474044-65-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The level III fugacity modelling of EPIWEB v 4.1 was used which is a direct adaption of the methodology of Mackay’s EQC model, which is a well established and validated distribution model.
Data source
Reference
- Reference Type:
- other: software
- Title:
- Level III Fugacity model (EPIWEB v 4.1) estimation for quaternary ammonium compounds, C12-14(even-numbered)-alkylethyldimethyl, ethyl sulphates (i.e., C12-14 alkyl ethyl dimethyl ethyl sulphates QAS)
- Author:
- U.S. Environmental Protection Agency
- Year:
- 2 012
- Bibliographic source:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.1. United States Environmental Protection Agency, Washington, DC, USA
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Media:
- other: air-water-sediment-soil
Test material
- Reference substance name:
- Quaternary ammonium compounds, C12-14 (even-numbered)-alkylethyldimethyl, ethyl sulphates
- EC Number:
- 939-607-9
- Cas Number:
- 1474044-65-9
- Molecular formula:
- C18 H41 N1 O4 S1
- IUPAC Name:
- Quaternary ammonium compounds, C12-14 (even-numbered)-alkylethyldimethyl, ethyl sulphates
- Details on test material:
- - Name of test material: Quaternary ammonium compounds, C12-14(even-numbered)-alkylethyldimethyl, ethyl sulphates (i.e., C12-14 alkyl ethyl dimethyl ethyl sulphates QAS)
-Alkyl chain composition:
C8: ≤2%
C10: ≤2%
C12: 62 to 75%
C14: 21 to 30%
C16: <10%
C18: <10%
Constituent 1
Study design
- Test substance input data:
- Environmental parameters: All half-lifes (in air, water, soil and sediment), emissions, soil Koc and advection values derived by estimation methods within EPI Suite are used as the input environmental parameters. Other physchem parameters used for estimation are melting point, vapour pressure, Henry’s Law constant and log Kow.
- Environmental properties:
- See the above test substance input data
Results and discussion
Percent distribution in media
- Air (%):
- 0.004
- Water (%):
- 8.72
- Soil (%):
- 75.01
- Sediment (%):
- 16.22
Any other information on results incl. tables
Table: Calculation Details
Percent distribution in air |
|||||||||
Component |
Mass fraction (mi) |
Molecular weight (Mi, g/mol) |
mi/Mi |
Mole fraction xi= (mi/Mi)/ Σ(mi/Mi) |
Estimated percent distribution in air (estimate from level III fugacity model) |
Percent distribution in air x xi |
Estimated half-life (in hrs) in air (estimate from level III fugacity model) |
Half life in air x xi (in hrs) |
|
C8 |
0.01 |
311.48 |
3.21E-05 |
1.22E-02 |
2.75E-05 |
3.34E-07 |
8.21 |
9.98E-02 |
|
C10 |
0.01 |
339.54 |
2.95E-05 |
1.12E-02 |
8.29E-05 |
9.25E-07 |
7.53 |
8.40E-02 |
|
C12 |
0.65 |
367.59 |
1.77E-03 |
6.70E-01 |
0.000572 |
3.83E-04 |
6.95 |
4.66E+00 |
|
C14 |
0.23 |
395.65 |
5.81E-04 |
2.20E-01 |
0.00358 |
7.88E-04 |
6.46 |
1.42E+00 |
|
C16 |
0.05 |
423.7 |
1.18E-04 |
4.47E-02 |
0.0185 |
8.27E-04 |
6.03 |
2.70E-01 |
|
C18 |
0.05 |
451.75 |
1.11E-04 |
4.19E-02 |
0.0562 |
2.36E-03 |
5.65 |
2.37E-01 |
|
|
∑1.00 |
|
∑2.64E-03 |
∑1.00E+00 |
|
∑0.0044 |
|
∑6.77 |
|
Percent distribution in water |
|||||||||
Component |
Mass |
Molecular |
mi/Mi |
Mole fraction |
Estimated of percent distribution in water (estimate from level III fugacity model) |
Percent distribution in water x xi |
Estimated half-life (in hrs) in water (estimate from level III fugacity model) |
Half life in water x xi (in hrs) |
|
xi = (mi/Mi)/ Σ(mi/Mi) |
|||||||||
C8 |
0.01 |
311.48 |
3.21E-05 |
1.22E-02 |
16 |
1.95E-01 |
360 |
4.38E+00 |
|
C10 |
0.01 |
339.54 |
2.95E-05 |
1.12E-02 |
10.7 |
1.19E-01 |
900 |
1.00E+01 |
|
C12 |
0.65 |
367.59 |
1.77E-03 |
6.70E-01 |
9.54 |
6.39E+00 |
900 |
6.03E+02 |
|
C14 |
0.23 |
395.65 |
5.81E-04 |
2.20E-01 |
7.27 |
1.60E+00 |
900 |
1.98E+02 |
|
C16 |
0.05 |
423.7 |
1.18E-04 |
4.47E-02 |
4.93 |
2.20E-01 |
900 |
4.02E+01 |
|
C18 |
0.05 |
451.75 |
1.11E-04 |
4.19E-02 |
4.55 |
1.91E-01 |
900 |
3.77E+01 |
|
|
∑1.00 |
|
∑2.64E-03 |
∑1.00E+00 |
|
∑8.72 |
|
∑893.43 |
|
Percent distribution in soil |
|||||||||
Component |
Mass fraction (mi) |
Molecular weight (Mi, g/mol) |
mi/Mi |
Mole fraction |
Estimated of percent distribution in soil (estimate from level III fugacity model) |
Percent distribution in soil x xi |
Estimated half-life (in hrs) in soil (estimate from level III fugacity model) |
Half life in soil xxi(in hrs) |
|
xi = (mi/Mi)/ Σ(mi/Mi) |
|||||||||
C8 |
0.01 |
311.48 |
3.21E-05 |
1.22E-02 |
83.1 |
1.01E+00 |
720 |
8.76E+00 |
|
C10 |
0.01 |
339.54 |
2.95E-05 |
1.12E-02 |
85.7 |
9.56E-01 |
1.80E+03 |
2.01E+01 |
|
C12 |
0.65 |
367.59 |
1.77E-03 |
6.70E-01 |
80.1 |
5.37E+01 |
1.80E+03 |
1.21E+03 |
|
C14 |
0.23 |
395.65 |
5.81E-04 |
2.20E-01 |
68.4 |
1.51E+01 |
1.80E+03 |
3.96E+02 |
|
C16 |
0.05 |
423.7 |
1.18E-04 |
4.47E-02 |
54.1 |
2.42E+00 |
1.80E+03 |
8.05E+01 |
|
C18 |
0.05 |
451.75 |
1.11E-04 |
4.19E-02 |
45.6 |
1.91E+00 |
1.80E+03 |
7.55E+01 |
|
|
∑1.00 |
|
∑2.64E-03 |
∑1.00E+00 |
|
∑75.01 |
|
∑1786.87 |
|
Percent distribution in sediment |
|||||||||
Component |
Mass fraction (mi) |
Molecular weight (Mi, g/mol) |
mi/Mi |
Mole fraction |
Estimated of percent distribution in sediment (estimate from level III fugacity model) |
Percent distribution in sediment x xi |
Estimated half-life (in hrs) in sediment (estimate from level III fugacity model) |
Half life in sediment xxi(in hrs) |
|
xi = (mi/Mi)/ Σ(mi/Mi) |
|||||||||
C8 |
0.01 |
311.48 |
3.21E-05 |
0.012161636 |
0.909 |
1.11E-02 |
3.24E+03 |
3.94E+01 |
|
C10 |
0.01 |
339.54 |
2.95E-05 |
0.011156583 |
3.52 |
3.93E-02 |
8.10E+03 |
9.04E+01 |
|
C12 |
0.65 |
367.59 |
1.77E-03 |
0.669841158 |
10.3 |
6.90E+00 |
8.10E+03 |
5.43E+03 |
|
C14 |
0.23 |
395.65 |
5.81E-04 |
0.220210907 |
24.3 |
5.35E+00 |
8.10E+03 |
1.78E+03 |
|
C16 |
0.05 |
423.7 |
1.18E-04 |
0.044702694 |
40.9 |
1.83E+00 |
8.10E+03 |
3.62E+02 |
|
C18 |
0.05 |
451.75 |
1.11E-04 |
0.041927021 |
49.8 |
2.09E+00 |
8.10E+03 |
3.40E+02 |
|
|
∑1.00 |
|
∑2.64E-03 |
∑1.00E+00 |
|
∑16.22 |
|
∑8040.89 |
Result Details:
1. C8: Quaternary ammonium compound, C8-alkylethyldimethyl, ethyl sulphate
Level III Fugacity Model (Full-Output):
=======================================
SMILES : CCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC
MOL FOR: C14 H33 N1 O4 S1
Molecular Wt: 311.48
Henry's LC : 5.39e-015 atm-m3/mole (Henrywin program)
Vapor Press : 3.08e-011 mm Hg (Mpbpwin program)
Liquid VP : 3.06e-009 mm Hg (super-cooled)
Melting Pt : 227 deg C (Mpbpwin program)
Log Kow : 2.63 (Kowwin program)
Soil Koc : 1.71e+003 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.75e-005 8.21 1000
Water 16 360 1000
Soil 83.1 720 1000
Sediment 0.909 3.24e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 1.73e-018 0.0549 0.0065 0.00183 0.000217
Water 3.27e-020 729 378 24.3 12.6
Soil 4.57e-020 1.89e+003 0 62.9 0
Sediment 2.21e-020 4.59 0.429 0.153 0.0143
Persistence Time: 787 hr
Reaction Time: 901 hr
Advection Time: 6.23e+003 hr
Percent Reacted: 87.4
Percent Advected: 12.6
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 8.21
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.809 (weeks )
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
2. C10: Quaternary ammonium compound, C10-alkylethyldimethyl, ethyl sulphate
Level III Fugacity Model (Full-Output):
=======================================
SMILES : CCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC
MOL FOR: C16 H37 N1 O4 S1
Molecular Wt: 339.54
Henry's LC : 9.5e-015 atm-m3/mole (Henrywin program)
Vapor Press : 5.79e-012 mm Hg (Mpbpwin program)
Liquid VP : 7.37e-010 mm Hg (super-cooled)
Melting Pt : 238 deg C (Mpbpwin program)
Log Kow : 3.61 (Kowwin program)
Soil Koc : 5.67e+003 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.29e-005 7.53 1000
Water 10.7 900 1000
Soil 85.7 1.8e+003 1000
Sediment 3.52 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 2.8e-018 0.437 0.0475 0.0146 0.00158
Water 8.53e-020 473 615 15.8 20.5
Soil 5.6e-020 1.89e+003 0 63 0
Sediment 1.03e-019 17.2 4.03 0.575 0.134
Persistence Time: 1.91e+003 hr
Reaction Time: 2.4e+003 hr
Advection Time: 9.25e+003 hr
Percent Reacted: 79.4
Percent Advected: 20.6
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 7.529
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.747 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
3. C12: Quaternary ammonium compound, C12-alkylethyldimethyl, ethyl sulphate
Level III Fugacity Model (Full-Output):
=======================================
SMILES : CCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC
MOL FOR: C18 H41 N1 O4 S1
Molecular Wt: 367.59
Henry's LC : 1.67e-014 atm-m3/mole (Henrywin program)
Vapor Press : 1.07e-012 mm Hg (Mpbpwin program)
Liquid VP : 1.74e-010 mm Hg (super-cooled)
Melting Pt : 249 deg C (Mpbpwin program)
Log Kow : 4.59 (Kowwin program)
Soil Koc : 1.88e+004 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000572 6.95 1000
Water 9.54 900 1000
Soil 80.1 1.8e+003 1000
Sediment 10.3 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 4.52e-018 3.5 0.351 0.117 0.0117
Water 1.29e-019 451 585 15 19.5
Soil 2.75e-020 1.89e+003 0 63.1 0
Sediment 1.59e-019 54.2 12.7 1.81 0.422
Persistence Time: 2.05e+003 hr
Reaction Time: 2.56e+003 hr
Advection Time: 1.03e+004 hr
Percent Reacted: 80.1
Percent Advected: 19.9
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 6.953
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.685 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
4. C14: Quaternary ammonium compound, C14-alkylethyldimethyl, ethyl sulphate
Level III Fugacity Model (Full-Output):
=======================================
SMILES : CCCCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC
MOL FOR: C20 H45 N1 O4 S1
Molecular Wt: 395.65
Henry's LC : 2.95e-014 atm-m3/mole (Henrywin program)
Vapor Press : 1.97e-013 mm Hg (Mpbpwin program)
Liquid VP : 4.11e-011 mm Hg (super-cooled)
Melting Pt : 260 deg C (Mpbpwin program)
Log Kow : 5.58 (Kowwin program)
Soil Koc : 6.25e+004 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00358 6.46 1000
Water 7.27 900 1000
Soil 68.4 1.8e+003 1000
Sediment 24.3 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 7.18e-018 27.3 2.55 0.911 0.0849
Water 1.73e-019 398 517 13.3 17.2
Soil 1.34e-020 1.87e+003 0 62.4 0
Sediment 2.15e-019 148 34.6 4.94 1.15
Persistence Time: 2.37e+003 hr
Reaction Time: 2.91e+003 hr
Advection Time: 1.28e+004 hr
Percent Reacted: 81.5
Percent Advected: 18.5
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 6.458
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.623 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
5. C16: Quaternary ammonium compound, C16-alkylethyldimethyl, ethyl sulphate
Level III Fugacity Model (Full-Output):
=======================================
SMILES : CCCCCCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC
MOL FOR: C22 H49 N1 O4 S1
Molecular Wt: 423.7
Henry's LC : 5.2e-014 atm-m3/mole (Henrywin program)
Vapor Press : 3.56e-014 mm Hg (Mpbpwin program)
Liquid VP : 9.5e-012 mm Hg (super-cooled)
Melting Pt : 270 deg C (Mpbpwin program)
Log Kow : 6.56 (Kowwin program)
Soil Koc : 2.08e+005 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0185 6.03 1000
Water 4.93 900 1000
Soil 54.1 1.8e+003 1000
Sediment 40.9 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 9.35e-018 177 15.4 5.89 0.512
Water 1.68e-019 315 409 10.5 13.6
Soil 6.14e-021 1.73e+003 0 57.6 0
Sediment 2.09e-019 290 67.8 9.67 2.26
Persistence Time: 2.76e+003 hr
Reaction Time: 3.3e+003 hr
Advection Time: 1.68e+004 hr
Percent Reacted: 83.6
Percent Advected: 16.4
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 6.029
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.561 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
6. C18: Quaternary ammonium compound, C18-alkylethyldimethyl, ethyl sulphate
Level III Fugacity Model (Full-Output):
=======================================
SMILES : CCCCCCCCCCCCCCCCCCN(C)(C)(CC)OS(=O)(=O)OCC
MOL FOR: C24 H53 N1 O4 S1
Molecular Wt: 451.75
Henry's LC : 9.16e-014 atm-m3/mole (Henrywin program)
Vapor Press : 6.39e-015 mm Hg (Mpbpwin program)
Liquid VP : 2.18e-012 mm Hg (super-cooled)
Melting Pt : 281 deg C (Mpbpwin program)
Log Kow : 7.54 (Kowwin program)
Soil Koc : 6.89e+005 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0562 5.65 1000
Water 4.55 900 1000
Soil 45.6 1.8e+003 1000
Sediment 49.8 8.1e+003 0
Fugacity Reaction Advection Reaction Advection
(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 5.77e-018 539 44 18 1.47
Water 9.59e-020 274 356 9.15 11.9
Soil 2.43e-021 1.37e+003 0 45.8 0
Sediment 1.19e-019 333 77.9 11.1 2.6
Persistence Time: 2.61e+003 hr
Reaction Time: 3.1e+003 hr
Advection Time: 1.64e+004 hr
Percent Reacted: 84.1
Percent Advected: 15.9
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 5.654
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.499 (weeks-months)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
Applicant's summary and conclusion
- Conclusions:
- The weighted average estimated percent distribution and half-life of the substance in air, water, soil and sediment, using Fugacity level III model (EPIWEB v 4.1) was found to be 0.0044, 8.72, 75.01 and 16.22% and 0.282, 37.22 , 74.45 and 335.03 days respectively.
- Executive summary:
The distribution generated using fugacity level III model of EPIWEB 4.1 indicates that
C12 -14 ADMAES
is likely to partition mostly to the soil (75.01%) and sediment (16.22%) compartments and to a lesser extent to water (8.72%) and air (0.0044%) (U.S. EPA, 2012c). However, considering its ready biodegradability and low BCF value (i.e., 69.22 L/kg ww), it can be assumed thatthe substance
will not be persistent or bioaccumulate in soil or other environmental compartments.
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.