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EC number: 305-673-7 | CAS number: 94944-95-3
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: EPIWIN SUITE (US-EPA)
2. MODEL: BPMPWIN v 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : C(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C40 H78 O4
MOL WT : 623.07
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes
5. APPLICABILITY DOMAIN
Not specified
6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations
The results are presented in the result section of the summary. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- The C18 diester is modelled as representative structure
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: default temperature
- Conclusions:
- The calculated vapour pressure is 3.8E-04 Pa
Reference
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
SMILES : C(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C40 H78 O4
MOL WT : 623.07
------------------------ SUMMARY MPBVP v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 408.00 deg C (user entered))
(Using MP: 54.00 deg C (user entered))
VP: 5.21E-007 mm Hg (Antoine Method)
: 6.94E-005 Pa (Antoine Method)
VP: 2.87E-006 mm Hg (Modified Grain Method)
: 0.000382 Pa (Modified Grain Method)
VP: 5.67E-006 mm Hg (Mackay Method)
: 0.000755 Pa (Mackay Method)
Selected VP: 2.87E-006 mm Hg (Modified Grain Method)
: 0.000382 Pa (Modified Grain Method)
Subcooled liquid VP: 5.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000708 Pa (25 deg C, Mod-Grain method)
Description of key information
The calculated vapour pressure is 3.8E-04 Pa.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
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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