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Vapour pressure

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Reference
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 : CCCCCCC(CC=CCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC(CCCCCC)O))OC(=O)(CCCCCCCC=CCC(CCCCCC)O)))OCCOCCO
CHEM : Castor oil, hydrogenated, ethoxylated
MOL FOR: C61 H112 O11
MOL WT : 1021.57

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:
representative structure
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: default temperature

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match:  no data

SMILES : CCCCCCC(CC=CCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC(CCCCCC)O))OC(=O)(CCCCCCCC=CCC(CCCCCC)O)))OCCOCCO

CHEM   : Castor oil, hydrogenated, ethoxylated

MOL FOR: C61 H112 O11

MOL WT : 1021.57

------------------------ SUMMARY MPBVP v1.43 --------------------

Vapor Pressure Estimations (25 deg C):

 (Using BP: 1001.64 deg C (estimated))

 (Using MP: 349.84 deg C (estimated))

   VP:  2.96E-079 mm Hg (Antoine Method)

     :  0 Pa  (Antoine Method)

   VP:  8.76E-033 mm Hg (Modified Grain Method)

     :  1.17E-030 Pa  (Modified Grain Method)

   VP:  7.77E-025 mm Hg (Mackay Method)

     :  1.04E-022 Pa  (Mackay Method)

 Selected VP:  8.76E-033 mm Hg (Modified Grain Method)

            :  1.17E-030 Pa (Modified Grain Method)

 Subcooled liquid VP:  4.49E-029 mm Hg (25 deg C, Mod-Grain method)

                    :  5.99E-027 Pa  (25 deg C, Mod-Grain method)

Conclusions:
The calculated vapour pressure is 1.17E-30 Pa

Description of key information

The calculated vapour pressure of the substance is extremely low (1.17 E-30 Pa)

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

The value selected is the lowest value that is validated in the EUSES program. The substance is expected to have an extremely low vapour pressure