Benzyl phenylacetate

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 Benzyl phenylacetate (CAS No. 102 -16 -9). The estimated half-life of Benzyl phenylacetate was estimated to be 118.245 days and 11.824 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.

Biodegradation in water

Biodegradability of Benzyl phenylacetate (CAS no. 102 -16 -9) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor (2017). Test substance undergoes 21.83% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Benzyl phenylacetate (CAS No. 102 -16 -9). If released in to the environment, 22.8% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Benzyl phenylacetate 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 Benzyl phenylacetate in sediment is estimated to be 135 days (3240 hrs). Based on this half-life value, it indicates that Benzyl phenylacetate is persistent in sediment.

Biodegradation in soil

The half-life period of Benzyl phenylacetate (CAS No.102 -16 -9) 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, 72.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Benzyl phenylacetate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Benzyl phenylacetate, 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:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for Benzyl phenylacetate is 146.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Benzyl phenylacetate is not expected to bio accumulate in fish and in the food chain.

Adsorption / desorption:

The adsorption coefficient Koc in soil and in sewage sludge Benzyl phenylacetate(CAS No.102-16-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to functional group similarity with the test substance and calibration graph prepared. The reference substances were benzoic acid methylester, benzoic acid phenylester, naphthalene and phenanthrene having Koc value ranging from 1.8 to 4.09. The Log Koc value was found to be 2.9717 ± 0.0006 at 25°C.

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 Benzyl phenylacetate (CAS No. 102 -16 -9). The estimated half-life of Benzyl phenylacetate was estimated to be 118.245 days and 11.824 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.

Biodegradation in water

Predicted data for the test compound Benzyl phenylacetate (CAS no. 102-16-9) and the experimental study forits closest structurally similar read across substance with logKow as the primary descriptorwere reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical Benzyl phenylacetate (CAS no. 102-16-9) was estimated.Test substance undergoes 21.83% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Benzyl phenylacetate was estimated to be inherently biodegradable in water.

 

In a supporting weight of evidence study (UERL study report, Sustainability Support Services (Europe) AB, 2015) of read across substance Phenethyl Phenylacetate (CAS no. 102-20-5), 28-days Manometric respirometry test following the OECD guideline 301F to determine consumption of oxygen (O2) and thereby % degradation during the test period was conducted for evaluating the biodegradability of read across substance Phenethyl Phenylacetate. The test system included control, test substance and reference substance. The concentration of test and reference substance (sodium acetate) chosen for the study were 100 mg/l & 100 mg/l, respectively while that of inoculum was 10 ml/l. ThOD (Theoretical oxygen demand) of test and reference substance was determined by calculation. % Degradation was calculated using the values of BOD and ThOD for test substance and reference substance. The BOD28 value of Phenethyl Phenylacetate (CAS No.102-20-5) was observed to be 0.814 mgO2/mg. ThOD was calculated as 2.53 mgO2/mg. Accordingly, the % degradation of the test substance after 28 days of incubation at 20 ± 1°C according to manometric respirometry test was determined to be 32.17 %. Based on the results, the test substance, under the test conditions, was considered to be inherently biodegradable at 20 ± 1°C over a period of 28 days.

On the basis of above results for target chemicalBenzyl phenylacetate (from OECD QSAR toolbox version 3.3, 2017) and for its read across substance (UERL study report, Sustainability Support Services (Europe) AB, 2015), it can be concluded that the test substance Benzyl phenylacetate can be expected to beinherentlybiodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Benzyl phenylacetate (CAS No. 102 -16 -9). If released in to the environment, 22.8% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Benzyl phenylacetate 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 Benzyl phenylacetate in sediment is estimated to be 135 days (3240 hrs). Based on this half-life value, it indicates that Benzyl phenylacetate is persistent in sediment.

Biodegradation in soil

The half-life period of Benzyl phenylacetate (CAS No.102 -16 -9) 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, 72.4% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Benzyl phenylacetate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of Benzyl phenylacetate, 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 substanceBenzyl phenylacetate can be considered to be inherently biodegradablein nature.

Bioaccumulation: aquatic / sediment:

Three studies including predicted data from validated models for bioaccumulation (BCF) endpoint of target chemical Benzyl phenylacetate (Cas no. 102-16-9) were summarized as follows:

 

First study from predicted model BCFBAF Program (v3.00) model which indicate the estimated bio concentration factor (BCF) for Benzyl phenylacetate is 146.8 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that Benzyl phenylacetate is not expected to bio accumulate in the aquatic environment.

 

Other predicted database PBT profiler indicate the Bioaccumulation factor (BCF) for test substance Benzyl phenylacetate was estimated to be 150 L/kg wet-wt at 25 deg.C.

 

And from Scifinder database suggest the Bioconcentration factor (BCF) for target chemical Benzyl phenylacetate was predicted to be 254 at pH 1-10 and temperature 25 deg.C.

Thus all available studies for bioaccumulation endpoint gives the BCF factor is in the range of 146.8 -254 (L/kg wet-wt or dimensionless) which concluded that the test substance Benzyl phenylacetate (Cas no. 102-16-9) is expected to be non Bioaccumulative in aquatic environment.

Adsorption / desorption:

Four studies including experimental study and predicted data from validated models for adsorption (KOC) endpoint of target chemical Benzyl phenylacetate (Cas no. 102-16-9) were summarized as follows:

 

First study from experimental report by UERL laboratory; 2017 which suggest the adsorption coefficient Koc in soil and in sewage sludge Benzyl phenylacetate(CAS No.102-16-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to functional group similarity with the test substance and calibration graph prepared. The reference substances were benzoic acid methylester, benzoic acid phenylester, naphthalene and phenanthrene having Koc value ranging from 1.8 to 4.09. The Log Koc value was found to be 2.9717 ± 0.0006 at 25°C.

Above results also supported by predicted model KOCWIN model (v2.00) of EPI suite indicate the adsorption value of Benzyl phenylacetate was estimated as Koc 4490 L/kg(log Koc=3.65) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Benzyl phenylacetate has a Moderate sorption to soil and sediment and therefore have slow to moderate migration potential to groundwater.

Another predicted model i.e Chemspider - ACD/PhysChem Suite for target indicate the soil adsorption coefficient i.e Koc value of test substance Benzyl phenylacetate was estimated to be 105.13 (log koc: 2.021) at pH 5.5 and  temp.25 deg.C.Koc values at different pH indicates that the substance Benzyl phenylacetate has low sorption to soil and sediment and therefore have moderate migration potential to groundwater.

Last study from Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance Benzyl phenylacetate was estimated to be 1830 (Log koc-3.26) at pH 1-10 and temperature 25 deg.C.This Koc value at all range of pH condition indicates that the substance Benzyl phenylacetate has Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Thus all available studies for adsorption endpoint gives the common conclusion that the test substance Benzyl phenylacetate (Cas no. 102-16-9) is expected to have moderate to slow mobility in soil and sediment compartment.