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EC number: 265-352-1 | CAS number: 65060-02-8
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Specific details on test material used for the study:
- Input data for the model: Representative SMILES of the individual constituents:
1. Hexadecyltrimethylammonium methyl sulphate: CCCCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C)
2. C14: CCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C)
3. C18: CCCCCCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C)
See section 1.2 for composition details. - Key result
- Test no.:
- #1
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0.083 Pa
- Remarks on result:
- other: Weighted average vapour pressure estimation using MPBPWIN v.1.43
- Conclusions:
- Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the test substance was calculated to be 0.083 Pa.
- Executive summary:
The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The weighted average vapour pressure value of the test substance was 0.083 Pa (US EPA, 2018). Based on calculated value, and the boiling point value of 304 °C, the test substance is considered having low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable, as they fall within of the applicability domain.
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- From July 13, 2017 to August 23, 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Version / remarks:
- EU Regulation (EC) 440/2008, Annex Part A test A4
- Deviations:
- not specified
- GLP compliance:
- yes
- Type of method:
- static method
- Key result
- Test no.:
- #1
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 2 000 Pa
- Remarks on result:
- other: Author concluded that measured values are not representative of the material due to trapped gases/impurities
- Key result
- Test no.:
- #2
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 1 140 Pa
- Remarks on result:
- other: Author concluded that measured values are not representative of the material due to trapped gases/impurities
- Key result
- Test no.:
- #3
- Temp.:
- ca. 20 °C
- Vapour pressure:
- ca. 3 250 Pa
- Remarks on result:
- other: Author concluded that measured values are not representative of the material due to trapped gases/impurities
- Conclusions:
- Under the study conditions, the vapor pressure of the test substance was determined to be <1140 Pa at 20°C.
- Executive summary:
A study was conducted to determine the vapor pressure of the test substance (88.57% active), according to the EU method A.4, by static method, in compliance with GLP. Three runs were conducted during the study. The test substance samples took 48 h to stabilize and they were degassed under vacuum. It was also suspected by the author that trapped solvent or gas was present and measured values were not representative of the material. Run 1 (degassed, 15 h, under vacuum) and Run 2 (degassed, 24 h, under vacuum) did yield the results of 2031 and 1123 Pa respectively at 20°C, however, Run 3 (degassed, 0.5 h, under vacuum) yielded result of 3250 Pa. Based on these results of the study, the author concluded that trapped gases/impurities were influencing the results. Therefore, a less than value (<1140 Pa) has been reported for the study result. Under the study conditions, the vapor pressure of the test substance was determined to be <1140 Pa at 20°C (Chilworth, 2017).
Referenceopen allclose all
QSAR prediction full results
Chemical names |
SMILES |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Exp Vp (Pa) |
Exp Vp*xi |
Domain evaluation |
C16 |
CCCCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C) |
0.959806 |
8.30E-02 |
7.97E-02 |
ID (Molecular weight and VP cut off), MP and BP values entered are experimental |
C14 |
CCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C) |
0.021522 |
8.30E-02 |
1.79E-03 |
ID (Molecular weight and VP cut off), MP and BP values entered are experimental |
C18 |
CCCCCCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C) |
0.018672 |
8.30E-02 |
1.55E-03 |
ID (Molecular weight and VP cut off), MP and BP values entered are experimental |
|
|
|
|
8.30E-02 |
|
ID - In Domain, OD - Out Domain
BP - Boiling Point, MP - Melting Point, VP - Vapour pressure
VP-Exp | |||
Experimental Database Structure Match: no data | |||
SMILES : CCCCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C) | |||
CHEM : | Domain evaluation | ||
MOL FOR: C20 H45 N1 O4 S1 | MW (Training set) | MW (Validation) | |
MOL WT : 395.65 | ID | 16.04 | 943.17 |
------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
Boiling Point: 600.40 deg C (Adapted Stein and Brown Method) | |||
Melting Point: 349.84 deg C (Adapted Joback Method) | |||
Melting Point: 236.91 deg C (Gold and Ogle Method) | |||
Mean Melt Pt : 293.38 deg C (Joback; Gold,Ogle Methods) | |||
Selected MP: 259.50 deg C (Weighted Value) | |||
Vapor Pressure Estimations (25 deg C): | |||
(Using BP: 304.00 deg C (user entered)) | |||
(Using MP: 68.00 deg C (user entered)) | |||
VP: 0.00047 mm Hg (Antoine Method) | |||
: 0.0627 Pa (Antoine Method) | |||
VP: 0.000622 mm Hg (Modified Grain Method) | |||
: 0.083 Pa (Modified Grain Method) | |||
VP: 0.00112 mm Hg (Mackay Method) | |||
: 0.15 Pa (Mackay Method) | |||
Selected VP: 0.000622 mm Hg (Modified Grain Method) | VP cut off | ||
: 0.083 Pa (Modified Grain Method) | ID | 0.0001333 Pa | |
Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method) | |||
: 0.21 Pa (25 deg C, Mod-Grain method) | |||
-------+-----+--------------------+----------+--------- | |||
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------+----------+--------- | |||
Group | 5 | -CH3 | 21.98 | 109.90 | |||
Group | 15 | -CH2- | 24.22 | 363.30 | |||
Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
* | | Equation Constant | | 198.18 | |||
=============+====================+==========+========= | |||
RESULT-uncorr| BOILING POINT in deg Kelvin | 1233.28 | |||
RESULT- corr | BOILING POINT in deg Kelvin | 873.56 | |||
| BOILING POINT in deg C | 600.40 | |||
------------------------------------------------------- | |||
-------+-----+--------------------+----------+--------- | |||
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------+----------+--------- | |||
Group | 5 | -CH3 | -5.10 | -25.50 | |||
Group | 15 | -CH2- | 11.27 | 169.05 | |||
Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
* | | Equation Constant | | 122.50 | |||
=============+====================+==========+========= | |||
RESULT | MELTING POINT in deg Kelvin | 800.51 | |||
RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| MELTING POINT in deg C | 349.84 | |||
------------------------------------------------------- | |||
| MELTING POINT in deg C | 349.84 | |||
------------------------------------------------------- | |||
Experimental Database Structure Match: no data | |||
SMILES : CCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C) | |||
CHEM : | Domain evaluation | ||
MOL FOR: C18 H41 N1 O4 S1 | MW (Training set) | MW (Validation) | |
MOL WT : 367.59 | ID | 16.04 | 943.17 |
------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
Boiling Point: 577.20 deg C (Adapted Stein and Brown Method) | |||
Melting Point: 349.84 deg C (Adapted Joback Method) | |||
Melting Point: 223.36 deg C (Gold and Ogle Method) | |||
Mean Melt Pt : 286.60 deg C (Joback; Gold,Ogle Methods) | |||
Selected MP: 248.66 deg C (Weighted Value) | |||
Vapor Pressure Estimations (25 deg C): | |||
(Using BP: 304.00 deg C (user entered)) | |||
(Using MP: 68.00 deg C (user entered)) | |||
VP: 0.00047 mm Hg (Antoine Method) | |||
: 0.0627 Pa (Antoine Method) | |||
VP: 0.000622 mm Hg (Modified Grain Method) | |||
: 0.083 Pa (Modified Grain Method) | |||
VP: 0.00112 mm Hg (Mackay Method) | |||
: 0.15 Pa (Mackay Method) | |||
Selected VP: 0.000622 mm Hg (Modified Grain Method) | VP cut off | ||
: 0.083 Pa (Modified Grain Method) | ID | 0.0001333 Pa | |
Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method) | |||
: 0.21 Pa (25 deg C, Mod-Grain method) | |||
-------+-----+--------------------+----------+--------- | |||
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------+----------+--------- | |||
Group | 5 | -CH3 | 21.98 | 109.90 | |||
Group | 13 | -CH2- | 24.22 | 314.86 | |||
Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
* | | Equation Constant | | 198.18 | |||
=============+====================+==========+========= | |||
RESULT-uncorr| BOILING POINT in deg Kelvin | 1184.84 | |||
RESULT- corr | BOILING POINT in deg Kelvin | 850.36 | |||
| BOILING POINT in deg C | 577.20 | |||
------------------------------------------------------- | |||
-------+-----+--------------------+----------+--------- | |||
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------+----------+--------- | |||
Group | 5 | -CH3 | -5.10 | -25.50 | |||
Group | 13 | -CH2- | 11.27 | 146.51 | |||
Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
* | | Equation Constant | | 122.50 | |||
=============+====================+==========+========= | |||
RESULT | MELTING POINT in deg Kelvin | 777.97 | |||
RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| MELTING POINT in deg C | 349.84 | |||
------------------------------------------------------- | |||
Experimental Database Structure Match: no data | |||
SMILES : CCCCCCCCCCCCCCCCCCN(OS(=O)(=O)OC)(C)(C)(C) | |||
CHEM : | Domain evaluation | ||
MOL FOR: C22 H49 N1 O4 S1 | MW (Training set) | MW (Validation) | |
MOL WT : 423.70 | ID | 16.04 | 943.17 |
------------------------ SUMMARY MPBPWIN v1.43 -------------------- | |||
Boiling Point: 623.61 deg C (Adapted Stein and Brown Method) | |||
Melting Point: 349.84 deg C (Adapted Joback Method) | |||
Melting Point: 250.47 deg C (Gold and Ogle Method) | |||
Mean Melt Pt : 300.15 deg C (Joback; Gold,Ogle Methods) | |||
Selected MP: 270.34 deg C (Weighted Value) | |||
Vapor Pressure Estimations (25 deg C): | |||
(Using BP: 304.00 deg C (user entered)) | |||
(Using MP: 68.00 deg C (user entered)) | |||
VP: 0.00047 mm Hg (Antoine Method) | |||
: 0.0627 Pa (Antoine Method) | |||
VP: 0.000622 mm Hg (Modified Grain Method) | |||
: 0.083 Pa (Modified Grain Method) | |||
VP: 0.00112 mm Hg (Mackay Method) | |||
: 0.15 Pa (Mackay Method) | |||
Selected VP: 0.000622 mm Hg (Modified Grain Method) | VP cut off | ||
: 0.083 Pa (Modified Grain Method) | ID | 0.0001333 Pa | |
Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method) | |||
: 0.21 Pa (25 deg C, Mod-Grain method) | |||
-------+-----+--------------------+----------+--------- | |||
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------+----------+--------- | |||
Group | 5 | -CH3 | 21.98 | 109.90 | |||
Group | 17 | -CH2- | 24.22 | 411.74 | |||
Group | 2 | -O- (nonring) | 25.16 | 50.32 | |||
Group | 1 | >S(=O)(=O) | 171.58 | 171.58 | |||
Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
* | | Equation Constant | | 198.18 | |||
=============+====================+==========+========= | |||
RESULT-uncorr| BOILING POINT in deg Kelvin | 1281.72 | |||
RESULT- corr | BOILING POINT in deg Kelvin | 896.77 | |||
| BOILING POINT in deg C | 623.61 | |||
------------------------------------------------------- | |||
-------+-----+--------------------+----------+--------- | |||
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | |||
-------+-----+--------------------+----------+--------- | |||
Group | 5 | -CH3 | -5.10 | -25.50 | |||
Group | 17 | -CH2- | 11.27 | 191.59 | |||
Group | 2 | -O- (nonring) | 22.23 | 44.46 | |||
Group | 1 | >S(=O)(=O) | 150.00 | 150.00 | |||
Group | 1 | >N< (+5) | 340.00 | 340.00 | |||
* | | Equation Constant | | 122.50 | |||
=============+====================+==========+========= | |||
RESULT | MELTING POINT in deg Kelvin | 823.05 | |||
RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | |||
| MELTING POINT in deg C | 349.84 | |||
------------------------------------------------------- |
Full test results
Temp/°C |
Temp/K |
|
P/mbar |
P/Pa |
|
|
Run 1 |
|
|
20* |
293.15 |
|
20.31* |
2031* |
20.0 |
293.15 |
|
20 |
2000 |
30.0 |
303.15 |
|
31.5 |
3150 |
40.0 |
313.15 |
|
46.2 |
4620 |
50.0 |
323.15 |
|
67.3 |
6730 |
60.0 |
333.15 |
|
93.3 |
9330 |
|
|
Run 2 |
|
|
20.0* |
293.15 |
|
11.23* |
1123* |
20.0 |
293.15 |
|
11.4 |
1140 |
30.0 |
303.15 |
|
16.4 |
1640 |
40.0 |
313.15 |
|
25.2 |
2520 |
50.0 |
323.15 |
|
35.6 |
3560 |
20.0 |
293.15 |
Run3 |
32.5 |
3250 |
*determined by extrapolation
Run 1 – The sample was degassed for 15 hours under vacuum.
Run 2 – The sample was degassed for 24 hours under vacuum.
Run 3 – The sample was degassed for half an hour under vacuum.
Comment
The test material was found to take approx. 48 h to stabilise. It is suspected by the author that trapped solvent or gas is present and measured values are not representative of the material. A 3rd run was performed at 20°C only which was degassed for 0.5 hours under vacuum and provided a result of 3250 Pa. This supports the suspicion that trapped gases/ impurities are influencing the results. A less than value has therefore been reported.
Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint specific guidance Version 6.0 July 2017 states;
Impurities can have a large influence on vapour pressure. The influence depends on the amount of the impurity and the vapour pressure of that impurity. Small amounts of volatile impurities may increase the vapour pressure by several orders of magnitude. This has to be kept in mind when performing the measurements and for the interpretation of results. Therefore utmost care should be taken in the selection of the key study(ies), or weight-of-evidence approaches, that the data selected is representative of the substance being registered by the respective companies. (R7.1.5.5 Impurities; uncertainties)
Description of key information
Vapour pressure was determined using static method, according to the EU method A.4 (Chilworth, 2017) as well as using MPBPWIN v.1.43 QSAR program of EPI Suite v.4.11.
Key value for chemical safety assessment
- Vapour pressure:
- 0.083 Pa
- at the temperature of:
- 25 °C
Additional information
- Experimentally derived VP: <1140 Pa at 20°C (using static method). This value was considered not representative of the test substance as it was suspected to be influenced by trapped gas/impurities.
- Weighted average QSAR based VP: 0.083 Pa at 25°C (using MPBPWIN v.1.43 QSAR program of EPI Suite v.4.11). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
- VP of structurally similar substance, C12-14 ADMAES, which is part of the category: 0.0000029 Pa at 25°C (using effusion method)
Overall, based on the above information, the test substance can be considered to have low volatility. Further, the weighted average QSAR based VP value of 0.083 Pa has been considered further for hazard/risk assessment.
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.
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