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EC number: 939-518-5 | CAS number: 68439-49-6
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 11 Jan 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
- Qualifier:
- according to guideline
- Guideline:
- other: NFT 20-048
- GLP compliance:
- no
- Type of method:
- static method
- Temp.:
- 20 °C
- Vapour pressure:
- < 5 Pa
- Endpoint:
- vapour pressure
- Type of information:
- mixture rules calculation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR prediction, Modified Grain method
- Principles of method if other than guideline:
- Calculation based on MPBPWIN v1.43, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: weight-averaged value
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; SPARC calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- 20 °C
- Vapour pressure:
- 0.001 Pa
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; SPARC calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; SPARC calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR; SPARC calculation with a representative constituent of the substance
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.6, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
Referenceopen allclose all
Temperature / °C |
|
20 |
50 |
Vapour pressure / Pa |
1st test |
< 5 |
< 5 |
2nd test |
< 5 |
< 5 |
|
Average |
< 5 |
< 5 |
No information is given transition/decomposition.
Modified Grain method. QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”
Individual calculated values for vapour pressure (taken from the EPIsuite v 4.10 report, 2012)
structure |
SMILES notation used in calculation |
EPI vp calc. [Pa @ 20°C] |
Alcohol, C16 |
CCCCCCCCCCCCCCCCO |
0.000551 |
Alcohol, C18 |
CCCCCCCCCCCCCCCCCCO |
0.000109 |
Alcohol ethoxylate, C16, 1 EO |
OCCOCCCCCCCCCCCCCCCC |
0.0000177 |
Alcohol ethoxylate, C18, 1 EO |
OCCOCCCCCCCCCCCCCCCCCC |
0.00000231 |
Alcohol ethoxylate, C16, 3 EO |
OCCOCCOCCOCCCCCCCCCCCCCCCC |
0.0000000314 |
Alcohol ethoxylate, C18, 3 EO |
OCCOCCOCCOCCCCCCCCCCCCCCCCCC |
0.00000000394 |
Most of the estimated values are below 0.0001333 Pa (1E-6 mmHg). The estimation error increases with the decrease of the vapour pressure and is significantly higher for pressures below 0.0001333 Pa (1E-6 mmHg), therefore the limit value of 0.0001333 Pa is taken as a vapour pressure of the components of the substance except for alcohol, C16 (0.000551) for further averaging.
Mean calculated values for vapour pressure for each ‘sub’-group
|
Mean calc. vp [Pa @ 20°C] |
Free alcohols (avg of C16 and C18) |
0.0003 |
C16-EO (avg of 1EO and 3EO) |
0.0001333 |
C18-EO (avg of 1EO and 3EO) |
0.0001333 |
Result:
Weight-averaged vapour pressure of the whole substance based on normalized composition: 0.0001568 Pa.
QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
QSAR result; transition/decomposition is not specified/reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Description of key information
1. estimated by calculation (based on modified Grain method, weight-averaged value): 0.0001568 Pa at 20 °C (EPIsuite v4.10)
2. experimental value: < 5 Pa at 20 °C and 50 °C (NFT 20-048, static method)
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
The vapour pressure of substance was determined experimentally using boiling point measurements at different pressures and estimated by calculation based on the Grain-Watson Method (according to OECD 104) or the modified Grain method (EPIsuite v4.10).
The experimental value was not well defined (< 5 Pa) and higher than expected. Although the lower limit of the method was reported as 0.1 Pa and
even though the test was performed at 20 °C and 50°C, the result was reported as a range. Since the vapour pressure could not be well defined by the
chosen test method, the test result was not considered as input data for the derivation of the key value for chemical safety assessment.
The vapour pressures of possible individual constituents of the substance were calculated using EPIsuite v 4.10 (MPBPVP v 1.43). In order to derive a vapour pressure value for the whole substance, weighting based on normalized composition was applied to the individual data.
Additionally the vapour pressures of some individual constituents with ethoxylation degree nEO = 0 and nEO = 3 were calculated using Sparc v4.6 solute-solute physical process models. The obtained values for nEO = 0 are in good agreement with the EPIsuite data, whereas the values for nEO = 3 are higher than the EPIsuite calculated values, yet still well below 0.0001 Pa, what confirms that the vapour pressure of the substance is much lower than 5 Pa.
For chemical safety assessment purposes the weight-averaged vapour pressure of 0.0001568 Pa at 20 °C derived from EPIsuite is used as key value.
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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