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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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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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: 9.61 (calculated value)
Type:
log Koc
Value:
6.858 L/kg
Temp.:
25 °C
Remarks on result:
other: The substance is within the molecular weight range but outside of the logKow range of the model. The number of instances of the identified correction factor exceed the maximum number in one case.

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 10.36

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 6.6555

Fragment Correction(s):

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312

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

Corrected Log Koc .................................. : 6.8580

 

Estimated Koc: 7.212e+006 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:
8.506 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 one instance.

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 20.513

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.2932

Fragment Correction(s):

2  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

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

Corrected Log Koc .................................. : 8.5060

 

Estimated Koc: 3.207e+008 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 by using EPISuite v4.11, KOCWIN v2.00. The values range from 6.858 (estimated from logKow) to 8.506 (estimated from molecular connectivity index).