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EC number: 231-246-9 | CAS number: 7460-74-4
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:
- Data is from computational model developed by 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 the test material: 2-phenylethyl pentanoate
- IUPAC name: 2-phenylethyl pentanoate
- Molecular formula: C13H18O2
- Molecular weight: 206.283 g/mol
- Smiles notation: O=C(OCCc1ccccc1)CCCC
- InChl: 1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
- Substance type: Organic - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 1 324 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 3.1217 (estimated by MCI method)
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated using EPI suite KOCWIN Program (v2.00) as 1324 L/kg (log Koc= 3.1217) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-phenylethyl pentanoate has moderate sorption to soil and therefore have slow migration potential to ground water.
- Executive summary:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated using EPI suite KOCWIN Program (v2.00) as 1324 L/kg (log Koc= 3.1217) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-phenylethyl pentanoate has moderate sorption to soil and therefore have slow migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCCc(cccc1)c1)CCCC
CHEM : Pentanoic acid, 2-phenylethyl ester
MOL FOR: C13 H18 O2
MOL WT : 206.29
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 7.326
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.4187
Fragment Correction(s):
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 3.1217
Estimated Koc: 1324 L/kg <===========
Description of key information
The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated using EPI suite KOCWIN Program (v2.00) as 1324 L/kg (log Koc= 3.1217) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-phenylethyl pentanoate has moderate sorption to soil and therefore have slow migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 324
Additional information
Various predicted data for the target compound of 2-phenylethyl pentanoate (CAS No. 7460-74-4)and supporting weight of evidence study for its read across chemical were reviewed for the Adsorption end point which are summarized as below.
In first weight of evidence study the Soil Adsorption Coefficient i.e. Koc value of test chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) was estimated using EPI suite KOCWIN Program (v2.00) as 1324 L/kg (log Koc= 3.1217) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-phenylethyl pentanoate has moderate sorption to soil and therefore have slow migration potential to ground water.
In another weight of evidence study the Soil Adsorption Coefficient i.e Koc value of test substance 2-phenylethyl pentanoate (CAS no. 7460 -74 -4) was estimated using Adsorption Coefficient module (v12.1.0.50374) of(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)program as Koc 3125 dimensionless (log Koc= 3.4948). This log Koc value indicates that the test substance 2-phenylethyl pentanoate has a strong sorption to soil and therefore have negligible to slow migration potential to groundwater.
Next prediction done by using Sci Finder database of American Chemical Society (ACS, 2017) the soil adsorption co-efficient i.e., Koc value of test chemical 2-phenylethyl pentanoate was estimated to be 2880.0 dimensionless (log Koc = 3.4593) at pH 1-10 at temperature 25 deg.c. this log Koc value suggests that this test chemical has strong sorption to soil therefore have negligible to slow migration potential to ground water.
Similarly, by using Chemspider-ACD/Phy chem suite the soil adsorption co-efficient i.e., Koc value of test substance 2-phenylethyl pentanoate was estimated to be 2538.74 dimensionless (og Koc= 3.4044) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 2-phenylethyl pentanoate has strong sorption to soil and sediments therefore have negligible to slow migration potential to ground water.
Supporting weight of evidence study has done from authoritative database (HSDB, 2017) for read across chemical 2-phenylethyl propanoate. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of 2-phenylethyl propanoate was determined to be 476 (Log Koc = 2.677). This Koc value indicates that the read across substance 2-phenylethyl propanoate has moderate sorption to soil and sediment and therefore have slow migration to ground water.
On the basis of above results for target chemical 2-phenylethyl pentanoate (CAS No. 7460-74-4) (from EPI suite, ACD labs, Sci Finder database and Chemspider 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test substance 2-phenylethyl pentanoate ranges from 3.1217 to 3.4948 indicating that the chemical 2-phenylethyl pentanoate has moderate to strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
[LogKoc: 3.1217]
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