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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Principles of method if other than guideline:
KOCWIN (v2.00): estimation by logKow
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from logKow
Test temperature:
25 °C
Computational methods:
- Other: log Kow used for estimation: 4.8 (experimental value)
Type:
log Koc
Value:
3.906 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the molecular weight and logKow ranges of the model. The number of instances of the identified correction factor exceed the maximum number in two cases.

Koc Estimate from Log Kow:

-------------------------

Log Kow (User entered  ) ......................... : 4.80

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5801

Fragment Correction(s):

2  N-CO-C (aliphatic carbon) ............ : -0.0076

2  Aromatic Hydroxy (aromatic-OH) ....... : 0.3337

Corrected Log Koc .................................. : 3.9062

 

Estimated Koc: 8058 L/kg  <===========

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Principles of method if other than guideline:
KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
Test temperature:
25 °C
Type:
log Koc
Value:
7.741 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the moelcular weight range of the model. The number of instances of the identified correction factor exceeds the maximum number in two instances.

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 18.013

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.9899

Fragment Correction(s):

2  N-CO-C (aliphatic carbon) ............ : -2.0554

2  Aromatic Hydroxy (aromatic-OH) ....... : -0.1932

Corrected Log Koc .................................. : 7.7413

 

Estimated Koc: 5.511e+007 L/kg  <===========

Description of key information

Based upon a calculated log Koc adsorption to solid soil phase is expected. 

Key value for chemical safety assessment

Additional information

The log Koc was calculated with KOCWIN v2.00, EPISuite v4.11 to be 7.7 (MIC method) and 3.9 (logKow method). Binding to soils and sediments is expected.