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EC number: 251-132-2 | CAS number: 32634-68-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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)
- 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.
Reference
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 <===========
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]
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