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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption: screening
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:
no guideline available
Principles of method if other than guideline:
Estimation done using KOCWIN Program (v2.00)
GLP compliance:
no
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
CAS number: 140-39-6
EC number: 205-413-1
- Name of test material (as cited in study report): p-tolyl acetate
- Molecular formula (if other than submission substance): C9H10O2
- Molecular weight (if other than submission substance): 150.176 g/mol
- Smiles notation (if other than submission substance): c1(ccc(C)cc1)OC(C)=O
- InChI: 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
100.9 L/kg
Temp.:
25 °C
Remarks on result:
other: Log koc=2.0038 (Estimated via MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(Oc(ccc(c1)C)c1)C

CHEM : Acetic acid, 4-methylphenyl ester

MOL FOR: C9 H10 O2

MOL WT : 150.18

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.182

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3009

Fragment Correction(s):

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

Corrected Log Koc .................................. : 2.0040

Estimated Koc: 100.9 L/kg

<===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of p-tolyl acetate was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 100.9 L/kg (log Koc=2.0038) by means of MCI method at 25 deg.C. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of p-tolyl acetate was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 100.9 L/kg (log Koc=2.0038) by means of MCI method at 25 deg.C. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of p-tolyl acetate was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 100.9 L/kg (log Koc=2.0038) by means of MCI method at 25 deg.C. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
100.9

Additional information

By applying weight of evidence approach, soil adsorption potential for the target chemical p-tolyl acetate (Cas no. 140-39-6) and its read across chemical which is 60-70 % structurally similar to target were reviewed to summarize as follows:  

 

Using the prediction model EPI suite (2017) the soil adsorption coefficient (Koc) value of chemical p-tolyl acetate is estimated to be 100.9 L/kg (log KOC = 2.0038) by means of MCI method at 25 deg.C, indicating that it is has a low sorption to soil and sediment and show moderate migration potential to groundwater.

 

Supporting evidence from chemspider predicted database the soil adsorption coefficient i.e Koc value of test substance p-tolyl acetate was estimated to be 353.17 L/Kg i.e Log Koc= 2.5479 at pH 5.5 and 7.4. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.

 

Other evidence from SciFinder, American Chemical Society (ACS); 2017 prediction database indicated the soil adsorption coefficient i.e Koc value of target substance p-tolyl acetate was estimated to be 323 L/Kg i.e Log Koc= 2.509 at pH 1-10 and temperature 25 deg.C. This Koc value indicates that the substance p-tolyl acetate has a low sorption to soil and sediment and show moderate migration potential to groundwater.

 

All estimations for target are further supported by the study for read across substance Phenyl acetate (Cas no. 122-79-2) taken from authorative database (HSDB database; 2017)which indicate the Koc of phenyl acetate is estimated as approximately 150, using a log Kow value of 1.49 and a regression-derived equation. This estimated Koc value suggests that phenyl acetate is expected to have moderate mobility in soil.

 

Based on the above information for the target and read across substance, it can be considered that test substance p-tolyl acetate (Cas no. 140-39-6) has low to moderate mobility in soil/sediment.

[LogKoc: 2.0038]