Registration Dossier
Registration Dossier
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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: 932-286-6 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: EPISUITE calculation
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
- Principles of method if other than guideline:
- KOWWIN Program (v1.67)
- GLP compliance:
- no
- Type of method:
- other: calculated
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- EC Number:
- 296-714-7
- EC Name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- Cas Number:
- 93002-38-1
- Molecular formula:
- C12H26S
- IUPAC Name:
- 2,2,4,6,6-pentamethylheptane-4-thiol
- Details on test material:
- - Smiles notation: CC(C)(C)CC(C)(S)CC(C)(C)C
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 5.845
- Remarks on result:
- other: (calculated)
Any other information on results incl. tables
SMILES :CC(C)(C)CC(C)(S)CC(C)(C)C
CHEM :
MOL FOR: C12 H26 S1
MOLWT :202.40
TYPE VALUE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
7 |
-CH3 [aliphatic carbon]
|
0.5473 |
3.8311 |
Frag |
2 |
-CH2- [aliphatic carbon]
|
0.4911 |
0.9822 |
Frag |
1 |
-SH [aliphatic attach]
|
-0.0001 |
-0.0001 |
Frag |
3 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.8028 |
Const |
|
Equation Constant
|
|
0.2290 |
Log Kow = |
5.8450 |
|||
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.
