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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Remarks:
estimated
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
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 adequate and reliable documentation / justification
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
The adsorption coefficient (Koc) was calculated based on the experimental Kow value for the test substance using KOCWIN v 2.00 program.
Type of method:
other: QSAR
Computational methods:
The adsorption coefficient (Koc) was calculated based on the experimental Kow value for the test substance using KOCWIN v 2.00 program.
Key result
Phase system:
other: Estimated Koc
Type:
other: Estimated Koc
Value:
494.9 L/kg

RESULT DETAILS:

Koc (with Experimental Kow 3.989)

Koc (with Experimental Kow 3.989)

SMILES : CCCCCCCCCCCCCCCC(=O)NCCO              

CHEM :

MOL FOR: C18 H37 N1 O2

MOL WT : 299.50

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

 Koc Estimate from Log Kow:

        Log Kow (User entered): 3.99

        Non-Corrected Log Koc (0.55313 logKow + 0.9251): 3.1315

        Fragment Correction(s):

                 1  N-CO-C (aliphatic carbon): -0.0038

                 1  Nitrogen to Carbon (aliphatic) (-N-C): -0.0218

                 1  Aliphatic Alcohol (-C-OH): -0.4114

        Corrected Log Koc: 2.6945

                        Estimated Koc: 494.9 L/kg

Validity criteria fulfilled:
not applicable
Conclusions:
Under the study conditions, the estimated Koc of the test substance was 494.9 L/kg.
Executive summary:

A study was conducted to determine the adsorption coefficient (Koc) of the test substance based on Kow experimental data using the KOCWIN v 2.00 program (EPI SUITE v 4.1). Under the study conditions, the estimated Koc was 494.9 L/kg (US EPA, 2014).

Description of key information

Key value for chemical safety assessment

Koc at 20 °C:
494.9

Additional information

A study was conducted to determine the adsorption coefficient (Koc) of the test substance based on Kow experimental data using the KOCWIN v 2.00 program (EPI SUITE v 4.1). Under the study conditions, the estimated Koc was 494.9 L/kg (US EPA, 2014).