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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
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