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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 207-071-9 | CAS number: 431-35-6
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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
Data source
Reference
- Reference Type:
- other: QSAR-tool
- Title:
- Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11: (WSKOW v1.42)
- Author:
- United States Environmental Protection Agency, Washington, DC, USA.
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Principles of method if other than guideline:
- WSKOW accepts experimental Log Kow and MP values, and its accuracy greatly improved if an experimental MP is entered.
Results and discussion
Water solubility
- Key result
- Water solubility:
- 17.3 g/L
- Temp.:
- 25 °C
Any other information on results incl. tables
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 1.734e+004 mg/L
SMILES : C(C(=O)C(F)(F)F)Br
CHEM : 3-bromo-1,1,1-trifluoroacetone
MOL FOR: C3 H2 Br1 F3 O1
MOL WT : 190.95
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 0.52
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 0.52
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -1.042
Water Solubility at 25 deg C (mg/L): 1.734e+004
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.
