Registration Dossier
Registration Dossier
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EC number: 603-419-2 | CAS number: 13043-55-5
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:
- other: Model regarded as reliable
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Episuite 4.1
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Principles of method if other than guideline:
- QSAR using molecular fragment method
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 7-methylidenepentadecane
- EC Number:
- 603-419-2
- Cas Number:
- 13043-55-5
- Molecular formula:
- C16H32
- IUPAC Name:
- 7-methylidenepentadecane
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. 8.12
- Temp.:
- 20
- pH:
- 7
Any other information on results incl. tables
Log Kow(version 1.68 estimate): 8.12
SMILES : CCCCCCC(=C)CCCCCCCC
CHEM :
MOL FOR: C16 H32
MOL WT : 224.43
-------+-----+--------------------------------------------+--------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+------ -+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932
Frag | 1 | =CH2 [olefinic carbon] | 0.5184 | 0.5184
Frag | 1 | =CH- or =C< [olefinic carbon] | 0.3836 | 0.3836
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+--------+--------
Log Kow = 8.1188
Applicant's summary and conclusion
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.
