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EC number: 915-926-9 | CAS number: -
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:
- 1986-12-12
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study without detailed documentation
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Determination of the vapour pressure at 20 °C and 50 °C.
- GLP compliance:
- no
- Type of method:
- other: not specified
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 2 900 Pa
- Key result
- Vapour pressure:
- 13 000 Pa
- Conclusions:
- A vapour pressure of 2900 Pa at 20 °C was measured.
Humectol C liquid HC contains 57 .6 % water and 42.4 % active ingredients.
Therefore, the determined vapour pressure is the vapour pressure of water. - Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020-04-23
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES : CCCCN(CCCC)C(=O)CCCCCCCCC(OS(=O)(=O)O([Na]))CCCCCCCC
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Conclusions:
- Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 8.66E-18 Pa at 25 °C. The substance is within the applicability domain of the model. However, no experimental melting and boiling point was available. Thus the estimation may be less accurate.
- Executive summary:
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 8.66E-18 Pa at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020-04-23
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Estimation of vapour pressure using MPBPwin v1.43 as part of EPISuite
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES : S(=O)(=O)(O)CCCCCCCCCCCCCCCCCC(=O)O([Na])
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: QSAR predicted value: The substance is within the applicability domain of the model.
- Conclusions:
- Using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 3.05E-18 Pa at 25 °C. The substance is within the applicability domain of the model. However, no experimental melting and boiling point was available. Thus the estimation may be less accurate.
- Executive summary:
The vapour pressure was calculated using MPBPWIN v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using using MPBPWIN v1.43 the vapour pressure of the test item was calculated to be 3.05E-18 Pa at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
Vapor Pressure Estimations (25 deg C):
(Using BP: 799.71 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 2.33E-032 mm Hg (Antoine Method), 3.1E-030 Pa (Antoine Method)
VP: 6.49E-020 mm Hg (Modified Grain Method), 8.66E-018 Pa (Modified Grain Method)
VP: 3.94E-019 mm Hg (Mackay Method), 5.25E-017 Pa (Mackay Method)
Selected VP: 6.49E-020 mm Hg (Modified Grain Method), 8.66E-018 Pa (Modified Grain Method)
Subcooled liquid VP: 3.33E-016 mm Hg (25 deg C, Mod-Grain method), 4.44E-014 Pa (25 deg C, Mod-Grain method)
Vapor Pressure Estimations (25 deg C):
(Using BP: 712.20 deg C (estimated))
(Using MP: 311.72 deg C (estimated))
VP: 1.22E-029 mm Hg (Antoine Method), 1.62E-027 Pa (Antoine Method)
VP: 2.29E-020 mm Hg (Modified Grain Method), 3.05E-018 Pa (Modified Grain Method)
VP: 2.33E-016 mm Hg (Mackay Method), 3.11E-014 Pa (Mackay Method)
Selected VP: 2.29E-020 mm Hg (Modified Grain Method), 3.05E-018 Pa (Modified Grain Method)
Subcooled liquid VP: 3.78E-017 mm Hg (25 deg C, Mod-Grain method), 5.04E-015 Pa (25 deg C, Mod-Grain method)
Description of key information
In an experimental study only the vapour pressure of water could be determined. Therefore, the vapour pressure of the two main components was calculated by QSAR. Based on a weight of evidence approach the highest vapour pressure of the components (i.e component 2, CAS 67998-94-1) was regarded as worst case. Consequently, a vapour pressure of 8.66E-18 Pa at 25 °C was chosen as key value for further chemical safety assessment purposes.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
Experimental study
The vapour pressure of the test item was determined in a non guideline experimental study. A vapour pressure of 2900 Pa at 20 °C was measured. The test item contains 57.6 % water and 42.4 % active ingredients. Therefore, the determined vapour pressure is the vapour pressure of water.
QSAR of component 1
The vapour pressure of component 1 (62093-93-0) was calculated using MPBPWIN v1.43 to be 3.05E-18 Pa at 25 °C. The substance is within the applicability domain of the model. However, no experimental melting and boiling point was available. Thus the estimation may be less accurate. MPBPWIN v1.43 is a part of EPISuite v4.11 from US Environmental Protection Agency.
QSAR of component 2
The vapour pressure of component 2 (67998-94-1) was calculated using MPBPWIN v1.43 to be 8.66E-18 Pa at 25 °C. The substance is within the applicability domain of the model. However, no experimental melting and boiling point was available. Thus the estimation may be less accurate. MPBPWIN v1.43 is a part of EPISuite v4.11 from US Environmental Protection Agency.
Conclusion
The experimental study is not well documented and the determined vapour pressure reflects the vapour pressure of water. Therefore, the vapour pressure of the two main components was calculated by QSAR. Based on a weight of evidence approach the highest vapour pressure (i.e. component 2, CAS 67998 -94 -1) was regarded as worst case. Consequently, a vapour pressure of 8.66E-18 Pa at 25 °C was chosen as key value for further chemical safety assessment purposes.
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