Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

partition coefficient
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, chapter R.7a
Principles of method if other than guideline:
The test substance is a UVCB with major constituents mostly similar in structure. Therefore, the partition coefficient 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
log Pow
Partition coefficient:
25 °C
Remarks on result:
other: Weighted average partition coefficient estimation using KOWWIN v1.68

Name CAS No.  SMILES % (w/w) Mass fraction (mi) Molecular weight (Mi, g/mol) mi/Mi Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) Kow Kow*xi
p-Coumaryl cinnamate   Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 57.145 0.572005 280.32 0.002041 0.498851 4.35 2.170001
Cinnamic acid 140-10-3 C1=CC=C(C=C1)C=CC(=O)O 17.036 0.170525 148.16 0.001151 0.281374 2.13 0.599326
Coniferyl cinnamate   COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O 15.698 0.157132 310.35 0.000506 0.123777 4.18 0.517387
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 4.45 0.261762
para coumaryl benzoate   Oc1ccc(C=CCOC(=O)c2ccccc2)cc1 1.84 0.018418 254.29 7.24E-05 0.017707 3.82 0.067639
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 3.65 0.044925
Vanillin 121-33-5 COC1=C(C=CC(=C1)C=O)O 0.216 0.002162 152.15 1.42E-05 0.003474 1.21 0.004204
Benzoic acid 65-85-0 C1=CC=C(C=C1)C(=O)O 0.184 0.001842 122.12 1.51E-05 0.003687 1.87 0.006895
      99.903 1   0.00409 1   3.672139
The partition coefficient of the substance was predicted to be 3.67 (log Pow) at 25°C
Executive summary:

The partition coefficient of the substance was predicted to be 3.67 (log Pow) at 25°C.

Description of key information

The partition coefficient was estimated through US EPA EPISuite v4.11 program.

Key value for chemical safety assessment

Log Kow (Log Pow):
at the temperature of:
25 °C

Additional information