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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Remarks:
Kow method and EPIWEB estimation..
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Generally accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimation by calculation using EPIWEB version 4.1, KOCWIN v2.00
GLP compliance:
no
Type:
log Koc
Value:
1.74
Temp.:
25 °C
Remarks on result:
other: Kow method
Type:
log Koc
Value:
1.4
Temp.:
25 °C
Remarks on result:
other: MCI method

SMILES : CC(=C)C(=O)OCC1CCCO1

CHEM   :

MOL FOR: C9 H14 O3

MOL WT : 170.21

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

 Koc Estimate from MCI:

 ---------------------

        First Order Molecular Connectivity Index  ........... :  5.698

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  3.5704

        Fragment Correction(s):

                 1   Ether, aliphatic  (-C-O-C-)  ..........  : -0.8716

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

        Corrected Log Koc  .................................. :  1.4018

                        Estimated Koc:  25.22  L/kg   <===========

 Koc Estimate from Log Kow:

 -------------------------

        Log Kow  (User entered   )  ......................... :  1.76

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  1.8986

        Fragment Correction(s):

                 1   Ether, aliphatic  (-C-O-C-)  ..........  : -0.0906

                 1   Ester  (-C-CO-O-C-) or (HCO-O-C) ......  : -0.0656

        Corrected Log Koc  .................................. :  1.7424

                        Estimated Koc:  55.26  L/kg   <===========

Conclusions:
The log Koc of THFMA estimated by calculation was 1.74 (Kow method) and 1.40 (MCI method) (estimated with EPIWEB version 4.1, KOCWIN v2.00).

Description of key information

 The log Koc of THFMA estimated by calculation was 1.74 (Kow method) and 1.40 (MCI method) (EPIWEB version 4.1, KOCWIN v2.00).

Key value for chemical safety assessment

Koc at 20 °C:
25.12

Additional information

In accordance with column 2 of REACH annex IX, 9.3.1., no study on adsorption/desorption is required based on a calculated log Kow of 1.8. Moreover, the substance is readily biodegradable (experimental result please see chapter 5.2.1.).

However, a calculated adsorption coefficient is provided: The log Koc of THFMA estimated by calculation was 1.74 (Kow method) and 1.40 (MCI method) (estimated with EPIWEB version 4.1, KOCWIN v2.00).

[LogKoc: 1.4]