Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 601-371-7 | CAS number: 115555-77-6
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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 limited documentation / justification
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.61. SOFTWARE: EPIWEB 4.11
2. MODEL (incl. version number): KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CCCCN(H)(CL)(CCCCL)CCCC
Data source
Reference
- Reference Type:
- other: (Q)SAR
- Title:
- Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 (EPIWEB 4.11)
- Author:
- United States Environmental Protection Agency, Washington, DC, USA.
- Year:
- 2 012
- Bibliographic source:
- KOWWIN (v1.68) Program
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on (Q)SAR
- Principles of method if other than guideline:
- Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
- Type of method:
- other: (Q)SAR
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- dibutyl(3-chloropropyl)amine hydrochloride
- EC Number:
- 601-371-7
- Cas Number:
- 115555-77-6
- Molecular formula:
- C11 H24 Cl N, HCl
- IUPAC Name:
- dibutyl(3-chloropropyl)amine hydrochloride
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- CAS: 115555-77-6
SMILES: CCCCN(H)(CL)(CCCCL)CCCC
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 1.45
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
Log Kow (version 1.68 estimate): 1.45
See attachment in Attached background material for more details.
Applicant's summary and conclusion
- Conclusions:
- Log Kow (version 1.68 estimate): 1.45
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.
