Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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: 286-061-6 | CAS number: 85186-76-1
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.5, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C14 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C22 H44 O2
- Molecular weight (if other than submission substance): 340.60
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCCCCCCCC
- Analytical purity: not applicable - Key result
- 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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.5, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C16 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
SMILES : O=C(OCC(CCCC)CC)CCCCCCCCCCCCCCC
MOL FOR: C24 H48 O2
MOL WT : 368.65 - 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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.5, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C18 component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C26 H52 O2
- Molecular weight (if other than submission substance): 396.70
- Smiles notation (if other than submission substance): O=C(OCC(CCCC)CC)CCCCCCCCCCCCCCCCC
- Analytical purity: not applicable - 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:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Principles of method if other than guideline:
- Calculation with use of SPARC online calculator v 4.5, self interaction physical process models for estimation of saturated vapour pressure.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Name of test material (as cited in study report): C18 unsatd. component of Fatty acids, C14-18 and C18-unsatd., branched and linear, 2-ethylhexyl esters
- Molecular formula (if other than submission substance): C26 H50 O2
- Molecular weight (if other than submission substance): 394.69
- Smiles notation (if other than submission substance): CCCCC(COC(=O)CCCCCCCC=CCCCCCCCC)CC
- Analytical purity: not applicable - Temp.:
- 20 °C
- Vapour pressure:
- 0 Pa
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 05 Nov 1990
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Basic data given.
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- The vapour pressure was determined with differential scanning calometry at 200 and 250 °C and was extrapolated to room temperature.
- GLP compliance:
- no
- Type of method:
- other: Differential Scanning Calorimetry
- Temp.:
- 200 °C
- Vapour pressure:
- 1 300 Pa
- Remarks on result:
- other: 13 mBar
- Temp.:
- 250 °C
- Vapour pressure:
- 8 000 Pa
- Remarks on result:
- other: 80 mBar
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 0.006 Pa
- Remarks on result:
- other: 0.000059 mBar
- Endpoint:
- vapour pressure
- Type of information:
- other: collection of data
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data from handbook or collection of data. SRC PhysProp database match.
- Principles of method if other than guideline:
- Database data, no information is given on test method. Data base match on SRC PhysProp database http://www.syrres.com/what-we-do/databaseforms.aspx?id=386.
- GLP compliance:
- no
- Type of method:
- other: unknown
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: 1.02E-006 mm Hg
Referenceopen allclose all
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".
| temperature / °C | vapour pressure / mbar |
| 20 | 0.000059 (extrapolated) |
| 50 | 0.00115 (extrapolated) |
| 100 | 0.058 (extrapolated) |
| 200 | 13 |
| 250 | 80 |
Database data, no information is given transition/decomposition.
Description of key information
The density of the target chemical "Isostearate 2 -ethylhexyl" was defined as < 0.0001 Pa at 20°C.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
Using SPARC online calculator v 4.5, the following vapor pressure values of 1.9 10-5, 1.6 10-6, 1.4 10-7 and 2.4 10-7 were calculated for 2-ethylhexyl esters with the Fatty acids C14, C16, C18 and C18 unsatd., respectively. The branched chains were not taken into account because no precise information on these structures are available. So it can be considered that the estimated vapor pressure of isostearate 2 -ethylhexyl is between 1.9 10-5 and 2.4 10-7.
Only 2 substances , the Fatty acids C12-14, 2-ethylhexyl esters and the fatty acids C16, 2-Ethylhexyl esters were tested amongst the category members. Their vapor pressure was 5.9 10-3 and 1.36 10-4 respectively. These tested substances have a low molecular weight and they do not surround the target substance “Isostearate 2-ethylhexyl” (= Fatty acids, C14-18 and C18 unsatd., branched and linear, 2-ethylhexyl esters (CAS 85186-76-1)).
The experimental values appear higher than the corresponding calculated vapor pressure. Hence for the component C16 Fatty acid 2-ethylhexyl, an experimental vapor pressure of 1.4 10-4 Pa at 20°C is obtained, whereas the calculated value is 1.6 10-6 Pa at 20°C.
Since it is known that the vapor pressure decreases with the increase of the length of alkyl chain, it can be deduced that the calculated vapor pressure will be < 1.9 10-5, calculated with SPARC for the component of the target substance with the shortest alkyl chain. And this calculated value is balanced by applying a factor of 10 since it was demonstrated that experimental results are higher than calculated values. So the vapor pressure of “Isostearate 2-ethylhexyl” is considered to be < 0.0001 Pa at 20°C.
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.
