Registration Dossier
Registration Dossier
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EC number: 213-691-0 | CAS number: 1002-69-3
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- 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 Program Interface EPI Suite (TM) v4.11: KOCWIN Program (v2.00)
- 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:
- KOCWIN estimates Koc using the Molecular Connectivity Index (MCI). Fragment corrections are applied the estimation method.
- GLP compliance:
- no
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- 2 644 L/kg
- Remarks on result:
- other: MCI estimated Koc
- Type:
- Koc
- Value:
- 60 500 L/kg
- Remarks on result:
- other: estimated Koc from log Kow
Any other information on results incl. tables
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCCCCCCCL
CHEM :
MOL FOR: C10 H21 CL1
MOL WT : 176.73
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.414
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.4222
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 3.4222
Estimated Koc: 2644 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate) ......................... : 5.51
Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 4.7817
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 4.7817
Estimated Koc: 6.05e+004 L/kg <===========
Applicant's summary and conclusion
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