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EC number: 905-983-8 | CAS number: -
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2013
- 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:
- QSAR Estimation
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- The Estimation Program Interface (EPI) Suite v4.1 includes the model MPBPWIN for estimating the vapour pressure of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2011 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in January 2011.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Values related to the pure substance.
'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is a "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis (2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].
The vapour pressure of each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was estimated by the program. In case the substance is a solid, the model uses the melting point and the boiling point for estimation. For liquids, the model only uses boiling point for estimation.
Constituent A:
Chemical name: benzyl 2-ethylhexyl adipate
SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1
Molecular weight: 348.49 g/mol
Use descriptors applied in the model:
Melting point: 35.05°C (calculated by MPBPWIN v1.43)
Boiling point: 389°C at 1013 hPa (calculated by MPBPWIN v1.43)
Constituent B:
Chemical name: bis(2-ethylhexyl) adipate
SMILES: O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC
Molecular weight: 370.58 g/mol
Use descriptors applied in the model:
Boiling point: 417°C at 1013 hPa (exp. database)
Constituent C:
Chemical name: dibenzyl adipate
SMILES: c1(COC(=O)CCCCC(=O)OCc2ccccc2)ccccc1
Molecular weight: 326.40 g/mol
Use descriptors applied in the model:
Melting point: 61.14°C (calculated by MPBPWIN v1.43)
Boiling point: 399.06°C at 1013 hPa (calculated by MPBPWIN v1.43) - Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.002 Pa
- Remarks on result:
- other: constituent A: benzyl 2-ethylhexyl adipate (modified Grain method)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: constituent B: bis(2-ethylhexyl) adipate (modified Grain method)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.001 Pa
- Remarks on result:
- other: constituent C: dibenzyl adipate (modified Grain method)
- Conclusions:
- The QSAR determination of the vapour pressure at 25°C of each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.1 revealed a value of 0.00165 Pa for benzyl 2-ethylhexyl adipate, 0.000427 Pa for bis(2-ethylhexyl) adipate and 0.000538 Pa for dibenzyl adipate.
The single results are regarded as partial pressures and are proportionately calculated based on the determined composition of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate'. Adding up the partial pressures, for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' a calculated vapour pressure of 0.00105 Pa at 25°C is obtained.
The predicted value can be considered reliable yielding a useful result for further assessment. - Executive summary:
The vapour pressure of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was predicted using the Estimation Programm Interface EPI-Suite v4.1.
'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis(2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].
The vapour pressure of each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was estimated by the program.
In case the substance is a solid, the model uses the melting point and the boiling point for estimation. For liquids, the model only uses boiling point for estimation. Except for bis(2-ethylhexyl) adipate, where an experimental boiling point was available, estimated melting and boiling points (internally calculated by MPBPWIN v1.43) have been used for estimation. Using the modified Grain method, the vapour pressure at 25°C was estimated to be 0.00165 Pa for benzyl 2-ethylhexyl adipate, 0.000427 Pa for bis(2-ethylhexyl) adipate and 0.000538 Pa for dibenzyl adipate.
The single results are regarded as partial pressures and are proportionately calculated based the determined composition of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate'. Adding up the partial pressures, for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' a calculated vapour pressure of 0.00105 Pa at 25°C is obtained.
The results for each constituent, and finally the result of the vapour pressure for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' fall within the applicability domain and the applied estimation rule appear appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Reference
'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is a "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis (2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].
The vapour pressure of each constituent of the substance was estimated by the program. The single results are regarded as partial pressures and are proportionately calculated based on the results of the examination on the material balance. Adding up the partial pressures, a calculated vapour pressure of the substance is obtained.
Validity of the model
1. Defined Endpoint:
Vapour pressure
2. Unambigous algorithm:
The modified Grain method equation was used for calculation.
3. Applicability domain:
In case the substance is a solid, the model uses the melting point and the boiling point for estimation. For liquids, the model only uses boiling point for estimation.
Except for constituent B [bis(2-ethylhexyl) adipate], where an experimental boiling point was available, estimated melting and boiling points (calculated by MPBPWIN v1.43) have been used for estimation. With molecular weights between 326.40 and 370.58 g/mole the constituents of the substance are within the range of the training set (16–943 g/mole). Regarding the structure, the fragment descriptors used by the program for the estimation of the boiling point are complete.
4. Statistical characteristics:
Correlation coefficient of the total test set is r2= 0.949.
5. Mechanistic interpretation:
The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.
Adequacy of prediction:
It is considered that estimated values for vapour pressure can be subjected to great uncertainty if the computed pressure is lower than 1 Pa, especially when the boiling point has not been experimentally determined. Nevertheless, the results for each constituent, and finally the result of the vapour pressure for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' fall within the applicability domain described above and the applied estimation rules appear appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The QSAR determination of the vapour pressure at 25°C of each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.1.
The single results are regarded as partial pressures and are proportionately calculated based on the determined composition of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate'. Adding up the partial pressures, for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' a calculated vapour pressure of 0.00105 Pa at 25°C is obtained.
Key value for chemical safety assessment
- Vapour pressure:
- 0.001 Pa
- at the temperature of:
- 25 °C
Additional information
The vapour pressure of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was predicted using the Estimation Programm Interface EPI-Suite v4.1.
'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis(2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].
The vapour pressure of each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was estimated by the program.
In case the substance is a solid, the model uses the melting point and the boiling point for estimation. For liquids, the model only uses boiling point for estimation. Except for bis(2-ethylhexyl) adipate, where an experimental boiling point was available, estimated melting and boiling points (internally calculated by MPBPWIN v1.43) have been used for estimation. Using the modified Grain method, the vapour pressure at 25°C was estimated to be 0.00165 Pa for benzyl 2-ethylhexyl adipate, 0.000427 Pa for bis(2-ethylhexyl) adipate and 0.000538 Pa for dibenzyl adipate.
The single results are regarded as partial pressures and are proportionately calculated based the determined composition of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate'. Adding up the partial pressures, for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' a calculated vapour pressure of 0.00105 Pa at 25°C is obtained.The results for each constituent, and finally the result of the vapour pressure for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' fall within the applicability domain and the applied estimation rule appear appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
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