Allyl propionate

Endpoint summary

Description of key information

Stability:

Hydrolysis:

The hydrolysis half life at different pH and rate constant of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) was estimated by EPI  Suite (HydroWin). The Half life estimated at pH 7 was 274.146 days and at pH 8 was 27.415 days at temperature 25 oC. The rate Constant at pH > 8 was 0.2926 L/Mol/Sec  at 25 oC. Since, half life of hydrolysis of chemical 2-Propenyl Propanoate is more than 10 days it shows negligible hydrolysis in water.

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical2-Propenyl Propanoate(CAS No.2408-20-0) was predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor.Percent Biodegradation of test chemical 2-Propenyl Propanoate estimated was 87.80 % by using BOD parameter and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical 2-Propenyl Propanoate is readily biodegradable.

Biodegradation in water and sediments :

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound2-Propenyl Propanoate(CAS No. 2408 -20 -0). If released in to the environment, 40.2 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be15 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 low whereas the half-life period of test chemical2-Propenyl Propanoatein sediment is estimated to be135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.106 %), indicates that test chemical2-Propenyl Propanoateis not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 2-Propenyl Propanoate (CAS No.2408-20-0) 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, 57.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 2-Propenyl Propanoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical 2-Propenyl Propanoate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation: Aquatic / sediment:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 2-Propenyl Propanoate is non bioaccumulative in food chain.

Transport and Distribution:

Adsorption /desorption:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) was estimated using EPI suite KOCWIN Program (v2.00) as 19.41 L/kg (log Koc= 1.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-Propenyl Propanoate has negligible sorption to soil and therefore have rapid migration potential to ground water.

Additional information

Stability:

Hydrolysis:

Predicted data for target compound 2-Propenyl Propanoate (CAS No.2408-20-0) and supporting weight of evidence studies for its read across chemicals were reviewed for the Hydrolysis endpoint which is summarized below.

In a prediction done to estimate the hydrolysis half life at different pH and rate constant of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) by EPI Suite( Estimation Program Interface, 2017) HydroWin Program v.2.00. The estimated Half life at pH 7 was 274.146 days and at pH 8 was 27.415 days at temperature 25 oC. The rate Constant at pH > 8 was 0.2926 L/Mol/Sec  at 25 oC. Since, half life of hydrolysis of chemical 2-Propenyl Propanoate is more than 10 days it shows negligible hydrolysis in water.

In a supporting weight of evidence study from authoritative database Hazardous Substance Data Bank ( HSDB, 2017) of read across chemical Ethyl Propanoate( CAS no. 105-37-3) the hydrolysis rate constant obtained was 0.089 L/mol/sec by base catalysed second order reaction. The half life of hydrolysis obtained at pH 7 was 2.5 years and at pH 8 was 90 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that read across chemical Ethyl propanoate shows negligible hydrolysis.

In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017)of read across chemical Allyl acetate(CAS no. 591-87-7) the hydrolysis rate constant obtained was 0.194 L/mol/sec by alkaline second order reaction. The half life of hydrolysis obtained at pH 7 was 1.1 years and at pH 8 was 41 days. Since half life of hydrolysis at both pHs is more than 10 days so it is concluded that read across chemical Allyl acetate shows negligible hydrolysis.

On the basis of results for target chemical 2-Propenyl Propanoate (CAS No.2408-20-0) (From EPI Suite ) and for its read across chemicals (from HSDB, 2017) it is concluded that target chemical 2-Propenyl Propanoate is expected to show negligible hydrolysis.

Biodegradation:

Biodegradation in water:

Predicted data for target compound 2-Propenyl Propanoate (CAS No.2408-20-0) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which is summarized below.

Biodegradability of test chemical 2-Propenyl Propanoate (CAS No.2408-20-0) was predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. Percent Biodegradation of test chemical 2-Propenyl Propanoate estimated was 87.80 % by using BOD parameter and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical 2-Propenyl Propanoate is readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound 2-Propenyl Propanoate (CAS no. 2408-20-0) in the presence of mixed populations of environmental microorganisms. 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 Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 2-Propenyl Propanoate is expected to be readily biodegradable.

In a supporting weight of evidence study done from authoritative database (J Check, 2017) biodegradation experiment was carried out of read across chemical ethenyl propanoate (CAS no. 105-38-4) by taking activated sludge as inoculums at 30 mg/L concentration for 28 days. Biodegradation was analyzed by using two parameters namely BOD and GC. The initial concentration of read across chemical was100 mg/L after 28 days of incubation percent biodegradation of test chemical ethenyl propanoate was observed to be 93 % by BOD parameter 100 % by GC parameter. Therefore it is concluded that test chemical ethenyl propanoate is readily biodegradable.

Another supporting weight of evidence study done from same source as mentioned above (J Check) for read across chemical Diethyl Ethanedioate (CAS no. 95-92-1).The read across chemical Diethyl Ethanedioate was subjected to biodegradation test by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are BOD, TOC and HPLC. The initial concentration of read across chemical was 100 mg/L and study design was of standard type. After 28 days of incubation the read across chemical Diethyl Ethanedioate undergoes 80 % degradation by considering BOD parameter, 100 % degradation by taking other two parameters that are TOC and HPLC. Thus based on percent biodegradability it is concluded that read across chemical Diethyl Ethanedioate is readily biodegradable.

On the basis of above results for target chemical 2-Propenyl Propanoate (CAS no. 2408-20-0) (from OECD QSAR tool box and EPI suite, 2017) and for its read across substance (from authoritative database), it is concluded that the test substance2-Propenyl Propanoate is expected to be readily biodegradable in nature.

Biodegradation in water and sediments :

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound2-Propenyl Propanoate(CAS No. 2408 -20 -0). If released in to the environment, 40.2 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of test chemical in water is estimated to be15 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 low whereas the half-life period of test chemical2-Propenyl Propanoatein sediment is estimated to be135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.106 %), indicates that test chemical2-Propenyl Propanoateis not persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical 2-Propenyl Propanoate (CAS No.2408-20-0) 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, 57.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 2-Propenyl Propanoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical 2-Propenyl Propanoate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.

Bioaccumulation:

Bioaccumulation: Aquatic / sediment :

Predicted data from five different sources for the target compound 2-Propenyl Propanoate (CAS No. 2408-20-0) and supporting weight of evidence studies for its read across substances were reviewed for the bioaccumulation end point which are summarized as below:

In a prediction done by using BCFBAF Program (v3.00) model of EPI suite ( Estimation Program Interface,2017) the estimated bio concentration factor (BCF) for 2-Propenyl Propanoate (CAS No. 2408-20-0) is 6.241L/kg wet-wt at 25 deg. c

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development / I-lab predictive module (2017) Bio-concentration Factor at range pH 1-14  of the chemical 2-Propenyl Propanoate (CAS no.2408 -20 -0) estimated to be 8.50 dimensionless.

Next prediction done by using Scifinder database of American Chemical Society (ACS, 2017) the Bioconcentration factor (BCF) for test chemical 2-Propenyl Propanoate (CAS No: 2408-20-0) was predicted in aquatic organisms by at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance 2-Propenyl Propanoate at pH 1-10 and temperature 25 °C was estimated to be 9.67 dimensionless.

Another prediction done by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry 2017 the Bioconcentration factor (BCF) for test chemical 2-Propenyl Propanoate (CAS No: 2408-20-0) was predicted in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance 2-Propenyl Propanoate at pH 5.5 and pH 7.4 was estimated to be 10.01 dimensionless.

Last prediction done 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-Propenyl Propanoate (CAS no.2408-20-0) was estimated to be 3.26 dimensionless it is based on the 5 OECD principles.

In a supporting weight of evidence study from authoritative database Hazardous Substance Data bank (HSDB, 2017) of read across chemical Ethyl Propanoate (CAS no. 105-37-3) BCF value estimated was 1.7 dimensionless by using log Kow of 1.21 and regression derived equation.

In another supporting weight of evidence study from same source as mentioned above ( HSDB, 2017) of read across chemical Allyl Acetate(CAS no. 591-87-7) BCF value estimated was 3.2 dimensionless by using log Kow of 0.97 and regression derived equation.

On the basis of above results for target chemical 2-Propenyl Propanoate (CAS no.2408-20-0) (from EPI suite, ACD lab, Scifinder, Chemspider and CompTox Chemistry Dashboard, 2017) and for its read across substances (from authoritative database HSDB 2017) , it can be concluded that the BCF value of test substance 2-Propenyl Propanoate ranges from 1.7 to 6.241 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 2-Propenyl Propanoate is expected to be non-bioaccumulative in the food chain.

Transport and Distribution:

Adsorption /desorption:

Predicted data for target chemical 2-Propenyl Propanoate (CAS no.2408-20-0) and supporting weight of evidence studies for its read across chemical were reviewed for adsorption endpoint and their results were summarized below.

In a prediction done by using EPI suite KOCWIN Program (v2.00 the Soil Adsorption Coefficient i.e. Koc value of test chemical 2-Propenyl Propanoate (CAS No. 2408-20-0) was estimated as 19.41 L/kg (log Koc= 1.2880) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-Propenyl Propanoate has negligible sorption to soil and therefore have rapid migration potential to ground water.

Another prediction done by using Adsorption Coefficient module (v12.1.0.50374) of Advanced Chemistry Development/I lab predictive module the Soil Adsorption Coefficient i.e Koc value of test substance 2-Propenyl Propanoate (CAS no. 2408-20-0) was estimated as Koc 161 dimensionless (log Koc= 2.2068).This log Koc value indicates that the test substance 2-Propenyl Propanoate has a low sorption to soil and therefore have moderate 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-Propenyl Propanoate (CAS no. 2408-20-0) was estimated to be 177 (log Koc =2.2479) at pH 1-10 at temperature 25 deg.C. This Koc value at entire range of pH condition indicates that the substance 2-Propenyl Propanoate has low sorption to soil and sediment therefore have moderate migration potential to ground water.

Another prediction by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 the soil adsorption co-efficient i.e., Koc value of test substance 2-Propenyl Propanoate (CAS no 2408-20-0) was estimated to be 181.07 dimensionless (log Koc=2.2578) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 2-Propenyl Propanoate has low sorption to soil and sediment and therefore moderate migration potential to ground water.

One more prediction done 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-Propenyl Propanoate (CAS no.2408-20-0) was estimated to be 21.8 L/kg (log Koc = 1.3384). it isbased on the 5 OECD principles. Thus based on the result it is concluded that the test substance 2-Propenyl Propanoate has negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

In a supporting weight of evidence study done from Hazardous Substance Data bank (HSDB, 2017) of read across chemical Ethyl Propanoate (CAS no.105-37-3) the Koc value estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 12 dimensionless and log Koc is 1.0791 this log Koc value suggests that Ethyl Propanoate is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.

In another supporting weight of evidence study done from same source as mentioned above ( HSDB, 2017) of read across chemical Allyl Acetate (CAS no.591-87-7) the Koc value for chemical was estimated by using a log Kow of 0.97 and a regression-derived equation.The estimated Koc value is 80 dimensionless and log Koc is 1.9030 this log Koc value suggests that Allyl Acetate is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.

On the basis of above results for target chemical 2-Propenyl Propanoate (CAS no.2408-20-0) (from EPI suite,ACD lab, Scifinder, Chemspider and Comptox Chemistry Dashboard, 2017), and for its read across chemical ( From HSDB, 2017) it can be concluded that the Koc value of test substance 2-Propenyl Propanoate ranges from 12 to181.07 dimensionless and log koc ranges from 1.0791 to 2.2578 indicating that the test chemical 2-Propenyl Propanoate has negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to groundwater.