Registration Dossier
Registration Dossier
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EC number: 215-355-9 | CAS number: 1323-42-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- no guideline followed
- Principles of method if other than guideline:
- Validated (Q)SAR incorporated into the OECD (Q)SAR Toolbox
- GLP compliance:
- no
- Other quality assurance:
- other: Parameters within applicability domain of individual model
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- no test material actually used
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.078
- Temp.:
- 20 °C
- Remarks on result:
- other: standard ambient conditions
- Details on results:
- KOWWIN Program (v1.68)
CAS Number: 1323-42-8
SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
MOL FOR: C21 H42 O5
MOL WT : 374.57
MP: 69.00 deg C (User entered) - Conclusions:
- The log Kow was estimated to be 5.0779 using KOWWIN (v1.68) within the EPA's EPI-Suite program.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 5.08
SMILES : O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
MOL FOR: C21 H42 O5
MOL WT : 374.57
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 17 | -CH2- [aliphatic carbon] | 0.4911 | 8.3487
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 3 | -OH [hydroxy, aliphatic attach] |-1.4086 | -4.2258
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.0779
Description of key information
5.0779 (estimated, KOWWIN v1.68)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.08
- at the temperature of:
- 20 °C
Additional information
The log Kow was estimated to be 5.0779 using KOWWIN (v1.68) within the EPA's EPI-Suite program.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
