Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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EC number: - | CAS number: -
Water solubility
Administrative data
- Endpoint:
- water solubility
- 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:
- Based on initial aquatic toxicity testing and handling, this substance has a very low water solubility level - below existing methodological limits. 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 accepted model.
- GLP compliance:
- no
- Type of method:
- other: modelled data
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.
Results and discussion
Water solubility
- Water solubility:
- ca. 0.074 µg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not determinable because of methodological limitations
Any other information on results incl. tables
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 7.396e-005 mg/L
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
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 9.31
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 9.31
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = -30.00 deg C (Use Tm = 25 for all liquids)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -9.834
Water Solubility at 25 deg C (mg/L): 7.396e-005
Applicant's summary and conclusion
- Conclusions:
- Based on the EPISUITE v4.11 model, the water solubility level is 7.4 x E-05 mg/L at 25 C.
- Executive summary:
Based on the EPISUITE v4.11 model, the water solubility level is 7.4 x E-05 mg/L at 25 C.
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