tert-butyl 3-oxobutanoate

Endpoint summary

Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The estimated half-life of test chemical tert-Butyl 3-oxobutanoate was determined to be 1.069 yrs and 39.029 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Biodegradation in water

Estimation Programs Interface Suite was run to predict the biodegradation potential of the test compound tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) 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 as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical tert-Butyl 3-oxobutanoate is expected to be readily biodegradable.

Biodegradation in water and sediment

Estimation Programs Interface prediction model was run to predict the half-life in water and sediment for the test compound tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). If released in to the environment, 34.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of tert-Butyl 3-oxobutanoate 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 tert-Butyl 3-oxobutanoate 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 0.0768%), indicates that tert-Butyl 3-oxobutanoate is not persistent in sediment.

Biodegradation in soil

The half-life period of tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 62.6% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of tert-Butyl 3-oxobutanoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of tert-Butyl 3-oxobutanoate, 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 of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate is not expected to bioaccumulate in the food chain.

Adsorption / desorption

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1643 -31 -1). The soil adsorption coefficient i.e Koc value of tert-Butyl 3-oxobutanoate was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance  tert-Butyl 3-oxobutanoate has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Additional information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The estimated half-life of test chemical tert-Butyl 3-oxobutanoate was determined to be 1.069 yrs and 39.029 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Biodegradation in water

Predicted data for the target compound tert-Butyl 3-oxobutanoate (CAS No. 1694-31-1) and various supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction using theEstimation Programs Interface Suite, the biodegradation potential of the test compound tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) 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 tert-Butyl 3-oxobutanoate is expected to be readily biodegradable.

 

For the test chemical,biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of test substance (from authoritative databases and secondary source, 2018). The study was performed according to OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I) and other guideline "Biodegradation test of chemical substance by microorganisms etc." under aerobic conditions. Activated sludge (non-adapted) was used as a test inoculums for the study. 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 test substance was determined to be 83, 100 and 95% by BOD, GC and TOC removal parameter in 28 days. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.

 

Another biodegradation study from authoritative database (HSDB, 2017) was conducted for 20 days for evaluating the percentage biodegradability of test substance. The study was performed under aerobic conditions at a temperature of 20°C.Settled sewage seed was used as a test inoculums for the study. The percentage degradation of test substance was determined to 5.6, 40, 62.8 and 69.6% by BOD parameter after 5, 10, 15 and 20 days, respectively. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.

 

In a supporting weight of evidence study from authoritative database (2017) and secondary source for the test chemical,biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of test substance. The study was performed according to OECD Guideline 302 B (Inherent biodegradability: Zahn-Wellens/EMPA Test) under aerobic conditions at a temperature of 22°C. Activated sludge, domestic (non-adapted) taken from waste water treatment plant was used as a test inoculums for the study. The percentage degradation of test substance was determined to be < 10, 90 and 100% by DOC removal parameter in 0.125, 2 and 5 days, respectively. Thus, based on percentage degradation, test chemical is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemical tert-Butyl 3-oxobutanoate (from modelling database, 2017), it can be concluded that the test substance tert-Butyl 3-oxobutanoate can be expected to be readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface prediction model was run to predict the half-life in water and sediment for the test compound tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). If released in to the environment, 34.1% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of tert-Butyl 3-oxobutanoate 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 tert-Butyl 3-oxobutanoate 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 0.0768%), indicates that tert-Butyl 3-oxobutanoate is not persistent in sediment.

Biodegradation in soil

The half-life period of tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database. If released into the environment, 62.6% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of tert-Butyl 3-oxobutanoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of tert-Butyl 3-oxobutanoate, 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 tert-Butyl 3-oxobutanoate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Various predicted data for the target compound tert-Butyl 3-oxobutanoate (CAS No. 1694-31-1) and supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done using the BCFBAF Program of Estimation Programs Interface was used to predict the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor module Bio-concentration Factor (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) of the test substance tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) was estimated to be 6.98, 6.97, 6.85, 5.84, 2.37 and 1 at pH range 0-7, 8, 9, 10, 11 and 12-14, respectively.

 

Bioconcentration Factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) was estimated using Chemspider database (modelling database, 2017). The bioconcentration factor of test substance tert-Butyl 3-oxobutanoate was estimated to be 4.87 at pH both 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) for predicting the bioconcentration factor (BCF) of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The bioconcentration factor (BCF) of tert-Butyl 3-oxobutanoate was estimated to be 4.27, 4.26, 4.18 and 3.57 at pH range 1-7, 8, 9 and 10 respectively (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 tert-Butyl 3-oxobutanoate was estimated to be 2.64 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative databases (2017) for the test item, the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of test chemical. The bioaccumulation factor (BCF) value was calculated using a logKow of 0.40 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 3.2 dimensionless.

 

For the test chemical,the bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of test chemical (authoritative database, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of -0.69 and a regression derived equation. The BCF (bioaccumulation factor) value of test chemical was estimated to be 3.1 dimensionless.

 

On the basis of above results for target chemicaltert-Butyl 3-oxobutanoate(from modelling databases,2017), it can be concluded that the BCF value of test substance tert-Butyl 3-oxobutanoate ranges from 2.64 –6.98 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical tert-Butyl 3-oxobutanoate is not expected to bioaccumulate in the food chain.

Adsorption / desorption

Various predicted data for the target compound tert-Butyl 3-oxobutanoate (CAS No. 1694-31-1) and supporting weight of evidence study for its structurally and functionally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Programof Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical tert-Butyl 3-oxobutanoate (CAS No. 1643 -31 -1). The soil adsorption coefficient i.e Koc value of tert-Butyl 3-oxobutanoate was estimated to be 10 L/kg (log Koc=1) by means of MCI method (at 25 deg C). This Koc value indicates that the substance tert-Butyl 3-oxobutanoate has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance tert-Butyl 3-oxobutanoate was estimated using Adsorption Coefficient module program as Koc 140, 137, 117, 47.4, 7.19, 1.15 and 1 at pH range 0-8, 9, 10, 11, 12, 13 and 14, respectively (logKoc value ranges from 0 to 2.1 ± 1.0, respectively) (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). The logKoc value (2.1 at pH 7.0) indicates that the substance tert-Butyl0 3 -oxobuta noate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In an another prediction done by using ChemSpider Database (2017), the Soil Adsorption Coefficient i.e Koc value of test substance tert-Butyl 3-oxobutanoate (CAS no. 1694 -31 -1) was estimated. The adsorption coefficient (Koc) value of test substance tert-Butyl 3-oxobutanoate was estimated to be 108.13 (Log Koc = 2.033) at pH 5.5 and 108.08 (Log Koc = 2.033) at pH 7.4, respectively.This Koc value indicates that the substance tert-Butyl 3-oxobutanoate has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemicaltert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1)was estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of tert-Butyl 3-oxobutanoate was estimated to be 98.3, 98.1, 96.4 and 82.2 at pH range 1-7, 8, 9 and 10, respectively (logKoc ranges from 1.914 to 1.992) (at 25 deg C). This Koc value indicates that the substance tert-Butyl 3-oxobutanoate has a low sorption to soil and sediment and therefore have moderate 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 tert-Butyl 3-oxobutanoate was estimated to be 37.1 L/kg (log Koc = 1.569).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance tert-Butyl 3-oxobutanoate 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 (2017) for the test item, adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a logKow of 0.40 and regression derived equation. The adsorption coefficient (Koc) value of test substance was estimated to be 39 (Log Koc = 1.591). This Koc value indicates that the test substance has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

For the test chemical,adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (authoritative database, 2017). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 1 (Log Koc = 0). This Koc value indicates that the test substance has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical tert-Butyl 3-oxobutanoate (from modelling databases,2017), it can be concluded that the Koc value of test substance tert-Butyl 3-oxobutanoate was estimated to be ranges from 10 to 140, respectively, indicating that the test chemical tert-Butyl 3-oxobutanoate has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.