Geranyl phenylacetate

Endpoint summary

Description of key information

Stability:

Hydrolysis:

The hydrolysis half life at different pH and rate constant of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) was estimated by EPI  Suite (HydroWin). The Half life estimated at pH 7 was 138.033 days and at pH 8 was 13.803 days at temperature 25 oC. The rate Constant at pH > 8 was 0.5812 L/Mol/Sec  at 25 oC. Since, half life of hydrolysis of chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is more than 10 days it shows negligible hydrolysis in water.

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate undergoes 16 % biodegradation by taking BOD as parameter and microorganisms as inoculum in 28 days. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is not 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 compound(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7). If released in to the environment, 10.5 % 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 be 37.5 days (900 hrs). The half-life (37.5 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 chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate in sediment is estimated to be 337.5 days (3240 hrs). Based on this half-life value, it indicates that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No.102-22-7) 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, 78.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetatein soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate, 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/Sediments:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) is 5581 L/kg wet-wt at 25 deg. c which exceeds the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is bioaccumulative in food chain.

Transport and distribution:

Adsorption/desorption:

The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) was estimated using EPI suite KOCWIN Program (v2.00) as 19700 L/kg (log Koc= 4.2944) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate has strong sorption to soil and therefore have slow migration potential to ground water.

Additional information

Stability:

Hydrolysis:

Predicted data for target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No.102-22-7) 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 (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) by EPI Suite (Estimation Program Interface, 2017) HydroWin Program v.2.00. Estimated Half life at pH 7 was 138.033 days and at pH 8 was 13.803 days at temperature 25 oC. The rate Constant at pH > 8 was 0.5812 L/Mol/Sec at 25 oC. Since, half life of hydrolysis of chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate 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 eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (CAS no.10453-86-8) hydrolysis rate constant obtained was 0.17 L/mol/sec by structure estimation method and second order reaction. The half life of hydrolysis obtained at pH 7 was 1.3 years and at pH 8 was 47 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate shows negligible hydrolysis.

In another supporting weight of evidence study from same source as mentioned above (HSDB, 2017) of read across chemical of read across chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate the hydrolysis rate constant obtained was 0.35 L/mol/sec by base catalysed second order reaction and structure estimation method. The half life of hydrolysis obtained at pH 7 was 231 days and at pH 8 was 23 days. Since half life of hydrolysis at both pHs is more than 10 days so it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate shows negligible hydrolysis.

On the basis of results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No.102-22-7) (From EPI Suite ) and for its read across chemicals (from HSDB, 2017) it is concluded that target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is expected to show negligible hydrolysis.

Biodegradation:

Biodegradation in water:

Predicted data for target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no. 102-22-7) 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 are summarized as below.

Biodegradability of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. The test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate undergoes 16 % biodegradation by taking BOD as parameter and microorganisms as inoculums in 28 days. Therefore it is concluded that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is not readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7) 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 (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is expected to be not readily biodegradable.

In a supporting weight of evidence study from authoritative database ( J Check, 2017) the Biodegradation experiment was carried out for read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (CAS no.10453-86-8) by taking activated sludge as inoculums at 30 mg/L concentration for 28 days. Biodegradation was analyzed by using two parameters namely BOD and HPLC. The initial concentration of read across chemical was 100 mg/L. After 28 days of incubation percent biodegradation of read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate was observed to be 0.0 % by BOD parameter 1.0 % by HPLC parameter.Therefore it is concluded that read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate is not readily biodegradable.

In another supporting weight of evidence study from same source as mentioned above (J check, 2017) of read across chemical 1,1'-[oxybis(methylene)]dibenzene (CAS no.103-50-4) biodegradation experiment was carried out by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using two parameters that are BOD and HPLC. The initial concentration of read across chemical was 100 mg/L and study design was of standard type. After 14 days of incubation the read across chemical 1,1'-[oxybis(methylene)]dibenzene undergoes 0.0 % degradation by considering BOD as parameter and 7.0 % degradation by considering HPLC as parameter. Thus based on percent biodegradability it is concluded that read across chemical 1,1'-[oxybis(methylene)]dibenzene is not readily biodegradable.

On the basis of above results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7) from ( EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances (from J Check,2017) the target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate expected to be not 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 compound(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate(CAS No.102-22-7). If released in to the environment, 10.5 % 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 be 37.5 days (900 hrs). The half-life (37.5 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 chemical(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetatein sediment is estimated to be 337.5 days (3240 hrs). Based on this half-life value, it indicates that test chemical(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetateis persistent in sediment.

Biodegradation in soil:

The half-life period of test chemical(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate(CAS No.102-22-7) 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, 78.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetatein soil is estimated to be 75 days (1800 hrs). Based on this half-life value of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate, 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/Sediments:

Predicted data from four different sources for the target compound (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No.102-22-7) 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 (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) is 5581 L/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 Bio-concentration Factor at range pH 1-14  of the chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102 -22 -7) estimated to be 18423 dimensionless.

Next prediction done by using Scifinder database of American Chemical Society (ACS, 2017) the Bioconcentration factor (BCF) for test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No: 102-22-7) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The bioconcentration factor (BCF) of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate at pH 1-10 and temperature 25 °C was estimated to be 8530 dimensionless.

One more prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 the Bioconcentration factor (BCF) for test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No: 102-22-7) was predicted in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate at pH 5.5 and pH 7.4 was estimated to be 8494.87 dimensionless.

On the basis of above results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102-22-7)) (from EPI suite, ACD lab, Scifinder and Chemspider, 2017), it can be concluded that the BCF value of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate ranges from 5581 to 18423 dimensionless which exceeds the bioconcentration threshold of 2000, indicating that the chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate is expected to be bioaccumulative in the food chain.

Transport and distribution:

Adsorption/desorption:

Predicted data for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) 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 (Estimation Program Interface, 2017) KOCWIN Program (v2.00) the Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) was estimated to be 19700 L/kg (log Koc= 4.2944) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate has strong sorption to soil and therefore have slow migration potential to ground water.

Another prediction done by using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development/ I-lab predictive module the Soil Adsorption Coefficient i.e Koc value of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate estimated as Koc 39331 (log Koc= 4.5947).This log Koc value indicates that the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate has very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

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 (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate(CAS no. 102 -22 -7) was estimated to be 22700 ( log Koc = 4.3560) at pH 1-10 at temperature 25 deg.C. This Koc value at entire range of pH condition indicates that the substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate has strong sorption to soil and sediment therefore have slow migration potential to ground water.

Another prediction done 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 (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate was estimated to be 22598.55 dimensionless (log Koc= 4.3540) at pH 5.5 and 7.4 and temperature 25 deg. C This Koc value at different pH indicates that the chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate has strong sorption to soil and sediments.

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 adsorption coefficient i.e KOC for test substance(2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS no.102 -22 -7) was estimated to be 2590 L/kg (log Koc = 3.4132) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate has strong sorption to soil and sediment and therefore have slow migration potential to ground water.

In a supporting weight of evidence study done from Hazardous Substance Data bank (HSDB, 2017) of read across chemical eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate (CAS no.10453-86-8) the Koc value was estimated by using a measured log Kow of 5.43 and a regression-derived equation. The estimated Koc value was 310000 dimensionless and log Koc is 5.4913 this log Koc value suggests that eth(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate is expected to have very strong sorption to soil and sediment and therefore have negligible 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 (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate (CAS no. 105-87-3) the koc value was estimated by using a log Kow of 4.04 and a regression-derived equation. The estimated Koc value is 3700 dimensionless and log Koc is 3.5682 this log Koc value suggests that 2E)-3,7-dimethylocta-2,6-dien-1-yl acetate is expected to have strong sorption to soil and sediment and therefore have slow migration potential to ground water.

On the basis of above results for target chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate (CAS No. 102-22-7) (from EPI suite, ACD lab, Scifinder, Chemspider, Comptox Chemistry Dashboard, 2017), and for its read across chemical (From HSDB, 2017) it can be concluded that the Koc value of test substance (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate ranges from 2590 to 39331 dimensionless and log koc ranges from 3.4132 to 4.5947 indicating that the test chemical (2E)-3,7-dimethylocta-2,6-dien-1-yl 2-phenylacetate has strong to very strong sorption to soil and sediment and therefore have slow to negligible migration potential to groundwater.