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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
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EC number: 259-766-1 | CAS number: 55699-10-0
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method, substance within applicability domain
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWin calculation
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
Materials and methods
- Principles of method if other than guideline:
- Calculation using KOCWIN (v2.00) MCl Method
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCl
Test material
- Reference substance name:
- 4-tert-butyl-3-hydroxy-2,6-xylylacetonitrile
- EC Number:
- 259-766-1
- EC Name:
- 4-tert-butyl-3-hydroxy-2,6-xylylacetonitrile
- Cas Number:
- 55699-10-0
- Molecular formula:
- C14H19NO
- IUPAC Name:
- 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile
- Reference substance name:
- C(#N)Cc1c(C)c(O)c(C(C)(C)C)cc1C
- IUPAC Name:
- C(#N)Cc1c(C)c(O)c(C(C)(C)C)cc1C
- Details on test material:
- - Name of test material: Benzeneacetonitrile, 4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethyl
Constituent 1
Constituent 2
Study design
- Test temperature:
- 25 °C
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- 4 302
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 3.63
- Temp.:
- 25 °C
Any other information on results incl. tables
Koc Estimate from MCI:
First Order Molecular Connectivity Index |
7.286 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
4.3979 |
Fragment Correction(s) |
|
1 Nitrile/Cyanide (-C#N) |
-0.6677 |
1 Aromatic Hydroxy (aromatic-OH) |
-0.0966 |
Corrected Log Koc |
3.6336 |
| Estimated Koc | 4302 L/kg |
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.
