Registration Dossier
Registration Dossier
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EC number: 205-785-5 | CAS number: 151-13-3
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017 August 22
- Reliability:
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: US EPA EPI-Suite WSKOW v1.42
- Principles of method if other than guideline:
- US EPA EPI-Suite WSKOW v1.42
CAS Number: 151-13-3
SMILES : O=C(OCCCC)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecanoic acid, 12-hydroxy-, R-(Z) -
MOL FOR: C22 H42 O3
MOL WT : 354.58 - GLP compliance:
- no
- Type of method:
- other: Calculation: US EPA EPI-Suite WSKOW v1.42
- Specific details on test material used for the study:
- no test material used.
- Key result
- Water solubility:
- 0.003 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: assume neutral pH
- Conclusions:
- The test material was calculated to have a water solubility of 0.003051 mg/L using US EPA EPI-Suite WSKOW v1.42.
Reference
CAS Number: 151-13-3
SMILES : O=C(OCCCC)CCCCCCCC=CCC(O)CCCCCC
CHEM : 9-Octadecanoic acid, 12-hydroxy-, R-(Z) -
MOL FOR: C22 H42 O3
MOL WT : 354.58
Log Kow (estimated) : 7.95
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 7.95
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
Alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -8.065
Water Solubility at 25 deg C (mg/L): 0.003051
Description of key information
Insoluble in water
Key value for chemical safety assessment
- Water solubility:
- 0.003 mg/L
- at the temperature of:
- 25 °C
Additional information
The test material is considered water insoluble. The value was calculated to be 0.003051 mg/L using US EPA EPI-Suite WSKOW v1.42.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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