Registration Dossier
Registration Dossier
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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.
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EC number: - | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- This substance has a very low water solubility level - below existing methodological limits - and thus is is not possible to measure this endpoint. Modelled data is thus provided.
Data source
Reference
- Reference Type:
- other: modelled data
- Title:
- EPISUITE v4.11 Modelling of C18 Chlorinated Fatty Acid Methyl Esters
- Author:
- U.S. EPA
- Year:
- 2 021
- Bibliographic source:
- U.S. EPA
- Report date:
- 2021
Materials and methods
- Principles of method if other than guideline:
- Modelled data using EPISUITE v. 4.11
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Methyl octadecanoate, chloro
- Molecular formula:
- C17H30Cl4COOCH3, C17H29Cl5COOCH3 , and C17H28Cl6COOCH3 (primary isomers based on 35-40% Cl by weight)
- IUPAC Name:
- Methyl octadecanoate, chloro
Constituent 1
- Specific details on test material used for the study:
- Representative structure of the primary constituent in the commercial product.
Study design
- Analytical method:
- other: Modelled data
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 9.314
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
- Remarks:
- modelled data
- Details on results:
- KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 9.31
SMILES : CC(CL)CC(CL)CCCCC(CL)C(CL)CCC(CL)CC(CL)CCC(=O)OC
CHEM : C18 CME, Cl6
MOL FOR: C19 H32 CL6 O2
MOL WT : 505.18
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110
Frag | 6 | -CH [aliphatic carbon] | 0.3614 | 2.1684
Frag | 6 | -CL [chlorine, aliphatic attach] | 0.3102 | 1.8612
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 9.3137
Applicant's summary and conclusion
- Conclusions:
- Based on the EPISUITE v4.11 model, the log octanol-water coefficient is 9.3137 at 25 C.
- Executive summary:
Based on the EPISUITE v4.11 model, the log octanol-water coefficient is 9.3137 at 25 C.
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