Allyl butyrate

Endpoint summary

Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The estimated half-life of 2-Propen-1-yl butanoate was estimated to be 1.222 yrs at pH 7.0 and 44.625 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

Biodegradation in water

Biodegradability of 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 89.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Propen-1-yl butanoate was estimated to be not readily biodegradable in water.

Biodegradation in water & sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). If released in to the environment, 36.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 2-Propen-1-yl butanoate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of 2-Propen-1-yl butanoate in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.12%), indicates that 2-Propen-1-yl butanoate is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 61.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-Propen-1-yl butanoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 2-Propen-1-yl butanoate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

Bioaccumulation: aquatic / sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS No. 12051 -78 -7). The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 13.16 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 2-Propen-1-yl butanoate is not expected to bioaccumulate in the food chain.

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

Hydrolysis

Predicted data for the target chemical 2-Propen-1-yl butanoate(CAS No. 2051-78-7) and various supporting weight of evidence studies from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

In aprediction using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The estimated half-life of 2-Propen-1-yl butanoate was estimated to be 1.222 yrs at pH 7.0 and 44.625 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Ethyl butyrate (CAS no. 105-54-4), the base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical Ethyl butyrate. The second order hydrolysis rate constant was determined to be 6.3L/mol-sec with a corresponding half-lives of 3.5 yrs and 130 days at pH 7 and 8, respectively.

 

For another read across chemical Ethyl propanoate (CAS no. 105-37-3), the half-life and base catalyzed second order hydrolysis rate constant was determined of the read across chemical Ethyl propanoate. The second order hydrolysis rate constant of Ethyl propanoate was determined to be 0.089L/mol-sec with a corresponding half-lives of 2.5 yrs and 90 days at pH 7 and 8, respectively.

 

On the basis of the above results for target chemical 2-Propen-1-yl butanoate(fromEPI Suite, 2017) and for its read across substance (fromauthoritative databaseHSDB, 2017), it can be concluded that the test chemical2-Propen-1-yl butanoateis not hydrolysable.

Biodegradation in water

Various predicted data for the target compound 2-Propen-1-yl butanoate (CAS No. 2051-78-7) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In a predicted data done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical2-Propen-1-yl butanoate(CAS No. 2051-78-7) was estimated.Test substance undergoes 89.6% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical 2-Propen-1-yl butanoate was estimated to be not readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 2-Propen-1-yl butanoate (CAS No. 2051-78-7) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-Propen-1-yl butanoate is expected to be readily biodegradable.

 

In a supporting weight of evidence study from peer reviewed journal (A.M. Api, et. al; 2017), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 3-Methylbutyl propanoate (CAS no. 105-68-0). The study was performed according to OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test).The percentage degradation of read across substance 3-Methylbutyl propanoate was determined to be 74% by O2 consumption parameter in 28 days. Thus, based on percentage degradation, 3-Methylbutyl propanoate is considered to be readily biodegradable in nature.

 

Another biodegradation study was conducted for 20 days for evaluating the percentage biodegradability of read across substance 2-methyl propyl acetate (CAS no. 110-19-0) (Kenneth S. Price, et. al; 1974). Initial test substance conc. used in the study was 3, 7 and 10 mg/l, respectively. Domestic wastewater was used as a test inoculum. The BOD bottles were half filled with aerated dilution water containing the specified minerals and buffer. Small aliquots of the test chemicals were added to these bottles from 0.1% stock solutions yielding conc. of 3, 7 and 10 mg/l. At least two of these concentrations were tested in duplicate. These concentrations gave a potential oxygen demand of 3 to 30 mg/l over the 20 days duration of test. Dissolved oxygen was monitored periodically in the individual bottles through the use of a commercial DO meter filled with an agitated probe. The bottles were opened for sampling and DO measurements about five times during the course of the 20 day test. The percentage degradation of substance 2-methyl propyl acetate was determined to be 60, 74, 79 and 81% in 5, 10, 15 and 20 days, respectively. Thus, based on percentage degradation, 2-methyl propyl acetate is considered to be readily biodegradable in nature.

 

For theread across substance 2-methyl-2-propenoic acid 2-propenyl ester (CAS no. 96-05-9) from authoritative database (J-CHECK and HSDB, 2017), biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance 2-methyl-2-propenoic acid 2-propenyl ester. The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) under aerobic conditions. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance 2-methyl-2-propenoic acid 2-propenyl ester was determined to be 62, 95 and 100% by BOD, TOC removal and HPLC parameter in 14 days. Thus, based on percentage degradation, 2-methyl-2-propenoic acid 2-propenyl ester is considered to be readily biodegradable in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-Propenoic acid, 2-methyl-, ethyl ester (CAS no. 97-63-2), biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 2-Propenoic acid, 2-methyl-, ethyl ester. The study was performed according to OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test) under aerobic conditions. The percentage degradation of substance 2 -Propenoic acid, 2 -methyl-, ethyl ester was determined to be 79% by O2 consumption parameter in 28 days. Thus, based on percentage degradation, 2 -Propenoic acid, 2 -methyl-, ethyl ester is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemical 2-Propen-1-yl butanoate (from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, HSDB and peer reviewed journals), it can be concluded that the test substance 2 -Propen-1 -yl butanoate can be expected to be readily biodegradable in nature.

Biodegradation in water & sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). If released in to the environment, 36.4% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 2-Propen-1-yl butanoate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of 2-Propen-1-yl butanoate in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.12%), indicates that 2-Propen-1-yl butanoate is not persistent in sediment.

 

Biodegradation in soil

The half-life period of 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 61.2% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 2-Propen-1-yl butanoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 2-Propen-1-yl butanoate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.

On the basis of available information, the test substance 2 -Propen-1 -yl butanoate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

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 bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS No. 12051 -78 -7). The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 13.16 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBCF over the entire pH scale (pH 0 -14) of the test substance 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) was estimated to be 21.5.

 

Bioconcentration Factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS no. 2051 -78 -7) was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance 2-Propen-1-yl butanoate was estimated to be 28.05 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 2-Propen-1-yl butanoate (CAS No. 2051 -78 -7). The bioconcentration factor (BCF) of 2-Propen-1-yl butanoate was estimated to be 23.6 (at 25 deg C).

 

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 bioaccumulation i.e BCF for test substance 2-Propen-1-yl butanoate was estimated to be 2.83 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-Propen-1-yl butanoate is non-bioaccumulative in nature.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Ethyl propanoate (CAS no. 105-37-3), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical Ethyl propanoate. The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.21 and a regression equation. The estimated BCF (bioaccumulation factor) valueof Ethyl propanoate was determined to be 1.7 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical Ethyl propanoate is considered to be non-accumulative in aquatic organisms.

 

For the read across chemical 2-methyl-2-propenoic acid 2-propenyl ester (CAS no. 96-05-9), the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 2-methyl-2-propenoic acid 2-propenyl ester. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 2.12 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 2-methyl-2-propenoic acid 2-propenyl ester was determined to be 12 dimensionless, which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2 -methyl-2 -propenoic acid 2 -propenyl ester is considered to be non-accumulative in aquatic organisms.

 

On the basis of above 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 BCF value of test substance2-Propen-1-yl butanoateranges from 2.83 – 28.05 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical2-Propen-1-yl butanoateis not expected to bioaccumulate in the food chain.

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.