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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Molecular Connectivity Index method
Justification for type of information:
See attached justification documents
Principles of method if other than guideline:
QSAR KOCWIN prediction (Epiweb4.1)
Key result
Type:
Koc
Value:
432.4 L/kg
Temp.:
25 °C
Validity criteria fulfilled:
not applicable
Conclusions:
Based on Molecular Connectivity Index method, KOCWIN estimated Koc is 432.4 L/kg (log Koc = 2.64).

Executive summary:

SMILES : O=C(OC(CCCC(C)C)(CC)C)C

CHEM   : 3-Octanol, 3,7-dimethyl-, acetate

MOL FOR: C12 H24 O2

MOL WT : 200.32

---------------------------  KOCWIN v2.00 Results  ---------------------------

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  6.394

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  3.9328

        Fragment Correction(s):

                 1   Ester  (-C-CO-O-C-) or (HCO-O-C) ......  : -1.2970

        Corrected Log Koc  .................................. :  2.6359

                        Estimated Koc:  432.4  L/kg   <===========

       

Description of key information

Based on Molecular Connectivity Index method, KOCWIN estimated Koc is 432.4 L/kg.

Key value for chemical safety assessment

Koc at 20 °C:
432.4

Additional information

LogKoc: 2.64

[LogKoc: 2.64]