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Diss Factsheets

Physical & Chemical properties

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
CAS Number: 111870-68-9
SMILES : CCCCCCC(CC=CCCCCCCCC(=O)(OCC(COC(=O)(CCCCCCCC=CCC(CCCCCC)O))OC(=O)(CCCCCCCC=CCC(CCCCCC)O)))OCCCOCCCOCCCO
CHEM : Castor oil, hydrogenated, propoxylated
MOL FOR: C66 H122 O12
MOL WT : 1107.70

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)))OCCCOCCCOCCCO

CHEM   : Castor oil, hydrogenated, propoxylated

MOL FOR: C66 H122 O12

MOL WT : 1107.70

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

Vapor Pressure Estimations (25 deg C):

 (Using BP: 1071.71 deg C (estimated))

 (Using MP: 349.84 deg C (estimated))

   VP:  1.7E-103 mm Hg (Antoine Method)

     :  0 Pa  (Antoine Method)

   VP:  2.21E-035 mm Hg (Modified Grain Method)

     :  2.95E-033 Pa  (Modified Grain Method)

   VP:  7.27E-027 mm Hg (Mackay Method)

     :  9.69E-025 Pa  (Mackay Method)

 Selected VP:  2.21E-035 mm Hg (Modified Grain Method)

            :  2.95E-033 Pa (Modified Grain Method)

 Subcooled liquid VP:  1.13E-031 mm Hg (25 deg C, Mod-Grain method)

                    :  1.51E-029 Pa  (25 deg C, Mod-Grain method)

Conclusions:
The calculated vapour pressure is 2.95E-33 Pa

Description of key information

The calculated vapour pressure of the substance is extremely low (2.95E-33 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.