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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The calculation was using the scientific authoritative software program as recommended in Guideline
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
EPI Suite Results for CAS
Bibliographic source:
EPI Suite version 4.0; online query 18.05.2011
Report date:
2011

Materials and methods

Principles of method if other than guideline:
calculated based on fragment method using KOWWIN program (v1.67) cited in EPI Suite v4.00
GLP compliance:
no
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
EC Number:
228-985-4
EC Name:
Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Cas Number:
6386-38-5
Molecular formula:
C18H28O3
IUPAC Name:
methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
5.06

Any other information on results incl. tables

- calculated value based on fragment method

Applicant's summary and conclusion

Conclusions:
The partition coefficient of test substance was estimated to be logPow= 5.06