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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material: 2,3-bis[(4-methylbenzoyl)oxy]succinic acid
- IUPAC name: (+)-Di-p-toluoyl-D-tartaric Acid
- Molecular formula: C20H18O8
- Molecular weight: 386.3542 g/mole
- Smiles : Cc1ccc(cc1)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(C)cc2)C(=O)O)C(=O)O
- Inchl: 1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22) (H,23,24)/t15-,16-/m0/s1
- Substance type: Organic
- Physical state: Solid powder (white)
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
1 795 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 3.2540 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

==============================

SMILES : Cc1ccc(C(=O)OC(C(=O)O)C(C(=O)O)OC(=O)c2ccc(C)cc2)cc1

CHEM : Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, [S-(R*,R*)]-

MOL FOR: C20 H18 O8

Koc may be sensitive to pH!

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 13.184

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.4729

Fragment Correction(s):

* Organic Acid (-CO-OH) ............... : -1.6249

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

Corrected Log Koc .................................. : 3.2541

Estimated Koc: 1795 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 2,3-bis[(4-methylbenzoyl)oxy]succinic acid (CAS No. 32634-68-7) was estimated using EPI suite KOCWIN Program (v2.00) as 1795 L/kg (log Koc= 3.2540) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 4-methoxy-2-methyl-N-phenylaniline has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2,3-bis[(4-methylbenzoyl)oxy]succinic acid (CAS No. 32634-68-7) was estimated using EPI suite KOCWIN Program (v2.00) as 1795 L/kg (log Koc= 3.2540) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 2,3-bis[(4-methylbenzoyl)oxy]succinic acid has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2,3-bis[(4-methylbenzoyl)oxy]succinic acid (CAS No. 32634-68-7) was estimated using EPI suite KOCWIN Program (v2.00) as 1795 L/kg (log Koc= 3.2540) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 2,3-bis[(4-methylbenzoyl)oxy]succinic acid has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
1 795

Additional information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2,3-bis[(4-methylbenzoyl)oxy]succinic acid (CAS No. 32634-68-7) was estimated using EPI suite KOCWIN Program (v2.00) as 1795 L/kg (log Koc= 3.2540) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 2,3-bis[(4-methylbenzoyl)oxy]succinic acid has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.

[LogKoc: 3.254]