Cinnamyl propionate

Adsorption / desorption

Link to relevant study record(s)

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:

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 (IUPAC): (2E)-3-phenylprop-2-en-1-yl propanoate
- Molecular formula: C12H14O2
- Molecular weight: 190.241 g/mol
- Smiles notation: c1(\C=C\COC(CC)=O)ccccc1
- InChl: 1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
- Substance type: Organic
-Physical state: colourless pale yellow liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Type:

Koc

Value:

726.2 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc= 2.8611 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : c1(C=CCOC(=O)(CC))ccccc1

CHEM  :

MOL FOR: C12 H14 O2

MOL WT : 190.24

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

 

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 6.826

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.1580

Fragment Correction(s):

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

Corrected Log Koc .................................. : 2.8611

 

Estimated Koc: 726.2 L/kg  <===========

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated using EPI suite KOCWIN Program (v2.00) as 726.2 L/kg (log Koc= 2.8611) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (2E)-3-phenylprop-2-en-1-yl propanoate 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 (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated using EPI suite KOCWIN Program (v2.00) as 726.2 L/kg (log Koc= 2.8611) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical (2E)-3-phenylprop-2-en-1-yl propanoate has moderate sorption to soil and therefore have slow migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated using EPI suite KOCWIN Program (v2.00) as 726.2 L/kg (log Koc= 2.8611) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical (2E)-3-phenylprop-2-en-1-yl propanoate has moderate sorption to soil and therefore have slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

726

Additional information

Various predicted data for the target compound (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No.103-56-0) and supporting weight of evidence for its read across chemical were reviewed for the Adsorption end point which are summarized as below.

The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No.103-56-0) was estimated using EPI suite (Estimation Program Interface, 2017) KOCWIN Program (v2.00) as 726.2 L/kg (log Koc= 2.8611) by means of MCI method at 25 deg. C.

Another Soil Adsorption Coefficient i.e Koc value of test substance (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103-56-0) was estimated using Adsorption Coefficient module (v12.1.0.50374) of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 program as Koc 1231.0 dimensionless (log Koc= 3.0902).

Next predicted soil adsorption coefficient obtained by using Sci Finder database of ACS ( American Chemical Society, 2017) of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103-56-0) was 1230 (log Koc =3.0899) at pH 1-10 at temperature 25 deg.C.

One more prediction done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 to estimate the soil adsorption co-efficient i.e., Koc value of test substance (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no 103-56-0) the estimated Koc value obtained was to 1125.26 dimensionless (log Koc=3.0513) at pH 5.5 and 7.4 and temperature 25 deg.C

In a supporting weight of evidence study the Koc value for read across chemical ß-Nitrostyrol (CAS no.102-96-5) is estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value is 737 dimensionless and log Koc is 2.8674 this log Koc value suggests that ß-Nitrostyrol is expected to have moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

On the basis of above results for target chemical substance (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No: 103-56-0) (from EPI suite, ACD labs, Sci Finder database and Chemspider 2017) and for its read across chemical ( from authoritative database) it can be concluded that the Koc value of test substance (2E)-3-phenylprop-2-en-1-yl propanoate ranges from 726.2 to 1231 dimensionless (log Koc range =2.8611- 3.0902) Thus by considering log Koc value range it is concluded that the test substance (2E)-3-phenylprop-2-en-1-yl propanoate has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

[LogKoc: 2.8611]