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Vapour pressure

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vapour pressure
Type of information:
Adequacy of study:
key study
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 prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
according to guideline
other: ECHA Guidance document on QSARs. Chapter R.7a: QSARs and grouping of chemicals
Principles of method if other than guideline:
The test substance is a UVCB with major constituents mostly similar in structure. Therefore, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
GLP compliance:
Key result
Test no.:
25 °C
Vapour pressure:
0.008 Pa

Constituents Name CAS No.  SMILES % (w/w) Mass fraction (mi) Molecular weight (Mi, g/mol) mi/Mi Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) Vapour pressure [Pa] Vp*xi
1 p-Coumaryl cinnamate   Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 57.145 0.572005 280.32 0.002041 0.498851 7.95E-06 3.97E-06
2 Cinnamic acid 140-10-3 C1=CC=C(C=C1)C=CC(=O)O 17.036 0.170525 148.16 0.001151 0.281374 0.0215 6.05E-03
3 Coniferyl cinnamate   COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O 15.698 0.157132 310.35 0.000506 0.123777 0.00000124 1.53E-07
4 Cinnamyl cinnamate 122-69-0 C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 6.354 0.063602 264.33 0.000241 0.058823 0.00323 1.90E-04
5 para coumaryl benzoate   Oc1ccc(C=CCOC(=O)c2ccccc2)cc1 1.84 0.018418 254.29 7.24E-05 0.017707 6.06E-05 1.07E-06
6 Coniferyl benzoate 4159-29-9 COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O 1.43 0.014314 284.31 5.03E-05 0.012308 8.29E-06 1.02E-07
7 Vanillin 121-33-5 COC1=C(C=CC(=C1)C=O)O 0.216 0.002162 152.15 1.42E-05 0.003474 0.0595 2.07E-04
8 Benzoic acid 65-85-0 C1=CC=C(C=C1)C(=O)O 0.184 0.001842 122.12 1.51E-05 0.003687 0.397 1.46E-03
        99.903 1   0.00409 1   7.92E-03
Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the substance was calculated to be 7.92E-03 Pa.
Executive summary:

Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the weighted average vapour pressure of the substance was calculated to be 7.92E-03 Pa.

Description of key information

The vapour pressure was estimated through US EPA EPISuite v4.11 program.

Key value for chemical safety assessment

Vapour pressure:
0.008 Pa
at the temperature of:
20 °C

Additional information