Registration Dossier
Registration Dossier
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EC number: 222-179-6 | CAS number: 3378-72-1
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- 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:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH datagaps.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimated data are from a reliable (Q)SAR program developed and validated by the U.S. Environmental Protection Agency (EPA). It is included in the OECD (Q)SAR Toolbox for the purpose of filling REACH data gaps.
- GLP compliance:
- no
- Specific details on test material used for the study:
- No test material used.
CAS: 3378-72-1
SMILES: N(C(C)(C)C)Cc(cccc1)c1 - Key result
- Water solubility:
- 2 259 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: Assume standard atmospheric conditions.
- Remarks:
- Assume neutral pH
- Conclusions:
- The water solubility of the pure substance was estimated to be 2259 mg/L using (WSKOW v1.42) of EPI-Suite (v4.11).
Reference
CAS Number: 3378-72-1
SMILES : N(C(C)(C)C)Cc(cccc1)c1
CHEM : Benzenemethanamine, N-(1,1-dimethylethyl)-
MOL FOR: C11 H17 N1
MOL WT : 163.26
SUMMARY MPBVP v1.43
Log Kow (estimated) : 2.90
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 2.90
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
-------------------- -----
Amine, aliphatic 1.008
Log Water Solubility (in moles/L) : -1.859
Water Solubility at 25 deg C (mg/L): 2259
Description of key information
2259 mg/L (est.)
Key value for chemical safety assessment
- Water solubility:
- 2 259 mg/L
- at the temperature of:
- 25 °C
Additional information
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.
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