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EC number: 218-129-8 | CAS number: 2051-78-7
Endpoint summary
Administrative data
Description of key information
Adsorption/desorption
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The soil adsorption coefficient i.e Koc value of 2-Propen-1-yl butanoate was estimated to be 35.37 L/kg (log Koc=1.5486) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Propen-1-yl butanoate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Additional information
Adsorption/desorption
Various predicted data for the target compound 2-Propen-1-yl butanoate (CAS No. 2051-78-7) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The soil adsorption coefficient i.e Koc value of 2-Propen-1-yl butanoate was estimated to be 35.37 L/kg (log Koc=1.5486) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 2-Propen-1-yl butanoate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance 2 -Propen-1-yl butanoate (CAS no. 2051 -78 -7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 313 (log Koc = 2.5 ± 1.0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 2-Propen-1-yl butanoate has a moderate sorption to soil and therefore have slow migration potential to groundwater.
In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) was estimated. The adsorption coefficient (Koc) value of substance 2-Propen-1-yl butanoate was estimated to be 378.45 (Log Koc = 2.578) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 2-Propen-1-yl butanoate has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Additional soil adsorption coefficient i.e Koc value of test chemical2-Propen-1-yl butanoate (CAS No. 2051 -78 -7)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 2-Propen-1-yl butanoate was estimated to be 334 (log Koc = 2.523) (at 25 deg C). This Koc value indicates that the substance 334 has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test substance 2-Propen-1-yl butanoate was estimated to be 43.2 L/kg (log Koc = 1.635).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 2-Propen-1-yl butanoate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-methyl-2-propenoic acid 2-propenyl ester (CAS no. 96-05-9), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2-methyl-2-propenoic acid 2-propenyl ester. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance 2 -methyl-2 -propenoic acid 2 -propenyl ester was estimated to be 110 (Log Koc = 2.041). This Koc value indicates that the substance 2-methyl-2-propenoic acid 2-propenyl ester has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
For another read across chemical 2-Methylpropionic acid, 2-methylpropylester (CAS no. 97-85-8), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2-Methylpropionic acid, 2-methylpropylester. The adsorption coefficient (Koc) value was calculated using a water solubility of 1000 mg/l and a linear regression derived equation. The adsorption coefficient (Koc) value of substance 2 -Methylpropionic acid, 2 -methylpropylester was estimated to be 98 (Log Koc = 1.991). This Koc value indicates that the substance 2 -Methylpropionic acid, 2 -methylpropylester has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
On the basis of above overall results for target chemical2-Propen-1-yl butanoate(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance2-Propen-1-yl butanoateranges from 35.27 –378.45indicating that the test chemical 2-Propen-1-yl butanoate has a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.
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