Cinnamyl propionate

Endpoint summary

Description of key information

Stability:

Hydrolysis:

The hydrolysis half life at different pH and rate constant of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) 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 (2E)-3-phenylprop-2-en-1-yl propanoate is more than 10 days it shows negligible hydrolysis in water.

Biodegradation:

Biodegradation in water:

Biodegradability of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate(CAS No.103-56-0) is predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. Percent Biodegradation of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate estimated was 89.16 % by using BOD parameter and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical (2E)-3-phenylprop-2-en-1-yl 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 compound (2E)-3-phenylprop-2-en-1-yl propanoate(CAS No.103 -56 -0). If released in to the environment, 24.9 % 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 chemical (2E)-3-phenylprop-2-en-1-yl propanoate in 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 0.668 %), indicates that test chemical (2E)-3-phenylprop-2-en-1-yl propanoate is not persistent in sediment.

 

Biodegradation in soil:

The half-life period of test chemical(2E)-3-phenylprop-2-en-1-yl propanoate(CAS No.103-56-0) 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, 74.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical(2E)-3-phenylprop-2-en-1-yl propanoatein soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical(2E)-3-phenylprop-2-en-1-yl 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 (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) is 74.17 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test (2E)-3-phenylprop-2-en-1-yl propanoate is non bioaccumulative in food chain.

Transport and ditribution:

Adsorption/desorption:

The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) was estimated using EPI suite KOCWIN Program (v2.00) as 726.2 L/kg (log Koc= 2.8611) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical (2E)-3-phenylprop-2-en-1-yl propanoate has moderate sorption to soil and therefore have slow migration potential to ground water.

Additional information

Stability:

Hydrolysis:

The hydrolysis half life at different pH and rate constant of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) 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 (2E)-3-phenylprop-2-en-1-yl propanoate is more than 10 days it shows negligible hydrolysis in water.

Biodegradation:

Biodegradation in water:

Predicted data for the target compound (2E)-3-phenylprop-2-en-1-ylpropanoate (CAS No.103-56-0) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which is summarized as below:

Biodegradability of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate(CAS No.103-56-0) was predicted using OECD QSAR tool box v.3.3 using log Kow as primary descriptor. Percent Biodegradation of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate estimated was 89.16 % by using BOD parameter and microorganisms as inoculum in 28 days. By this value of percent biodegradation it is concluded that test chemical (2E)-3-phenylprop-2-en-1-yl propanoate is readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to predict the biodegradation potential of the test compound(2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103-56-0) 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 as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical (2E)-3-phenylprop-2-en-1-yl propanoateis expected to be readily biodegradable.

In a supporting weight of evidence study from authoritative database (J check, 2017) the Biodegradation experiment was carried out of read across chemical 2-dimethyaminoethyl methacrylat (CAS no. 2495-37-6) by taking activated sludge as inoculums at 30 mg/L concentration for 28 days. Biodegradation was analyzed by using two parameters that are O2 consumption (BOD), and test material analysis by HPLC .The initial concentration of read cross chemical was 100 mg/L and equipments used in study was of standard type. Read across chemical showed 81% degradation by O2 consumption parameter and 100% degradation by test material analysis parameter using HPLC. Therefore it is concluded that read across chemical 2-dimethyaminoethyl methacrylat is readily biodegradable.

In another supporting weight of evidence study of read across chemical (2E)-3-phenylprop-2-enoic acid (CAS no. 621-82-9)from Applied and Environmental Microbiology Journal (1979) the experiment was carried out to test the biodegradability of read across chemical (2E)-3-phenylprop-2-enoic acid (CAS no. 621-82-9) in serum bottles in anaerobic conditions at 35 oC temperature in dark. The pre-reduced defined medium was used in serum bottles with 1% v/v vitamin solution then it is inoculated10 % vol/vol seed from laboratory anaerobic digester fed primary settled sewage sludge on 15 day detention time. The anaerobic condition was attained by removing Oxygen from the medium by boiling, followed by the addition of the sodium sulfide reducing agent then Serum bottles (250-ml) were flushed (500 ml/min) with oxygen-free gas for 20 min before the inoculated medium was added. Sampling was done by using A 1-ml gas-tight glass syringe. The volume of gas produced by 250-ml serum-bottle cultures was measured daily by displacement of plunger lubricated with water in 20 mL glass syringe fitted with a 20 guage needle. The volume of gas (Methane and carbon dioxide) produced was equal to amount of degradation of substrate. The volume of gas produced by 250-ml serum-bottle cultures was measured daily by displacement of plunger lubricated with water in 20 mL glass syringe fitted with a 20 guage needle and Substrate concentration was determined by diluting a centrifuged sample and assaying it in a spectrophotometer at a known characteristic ultraviolet wavelength. After 28 days of incubation 87% biodegradability was observed of read cross chemical (2E)-3-phenylprop-2-enoic acid. So it is concluded that the chemical is readily biodegradable in anaerobic conditions.

 

On the basis of above results for target chemical (2E)-3-phenylprop-2-en-1-ylpropanoate (CAS No.103-56-0) (from OECD QSAR tool box and EPI suite, 2017) and for its read across substance (from authoritative database and Applied and Environmental Microbiology Journal ), it can be concluded that the test substance (2E)-3-phenylprop-2-en-1-ylpropanoate 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 compound (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0). If released in to the environment, 24.9 % 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 chemical (2E)-3-phenylprop-2-en-1-yl propanoate in 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 0.668 %), indicates that test chemical (2E)-3-phenylprop-2-en-1-yl propanoate is not persistent in sediment.

 

Biodegradation in soil:

The half-life period of test chemical(2E)-3-phenylprop-2-en-1-yl propanoate(CAS No.103-56-0) 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, 74.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical(2E)-3-phenylprop-2-en-1-yl propanoatein soil is estimated to be 30 days (720 hrs). Based on this half-life value of test chemical(2E)-3-phenylprop-2-en-1-yl 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:

Various predicted data for the target compound (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No.103-56-0) and supporting weight of evidence study for its read across chemicals were reviewed for the bioaccumulation end points 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) of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No. 103-56-0) is 74.17 L/kg wet-wt at 25 deg. C which does not exceed the bioconcentration threshold of 2000.

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 the Bio-concentration Factor at range pH 1-14  of the chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103-56-0) estimated to be 146 dimensionless.

Next prediction done by using SciFinder database of ACS (American Chemical Society, 2017) The Bioconcentration factor (BCF) for test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No: 103-56-0) was predicted in aquatic organisms at pH 1-10 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl propanoate at pH 1-10 and temperature 25 °C was estimated to be 146 dimensionless.

Fourth prediction done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry, 2017 to estimate Bioconcentration factor (BCF) of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No: 103-56-0) in aquatic organisms at pH 5.5 and pH 7.4.The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl propanoate at pH 5.5 and pH 7.4 was estimated to be 128.59 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 (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103 -56 -0) was estimated to be 8.60 dimensionless it is based on the 5 OECD principles.

In a supporting weight of evidence study bioaccumulation test was conducted for 6 weeks for determination the bioconcentration factor (BCF) of read across chemical(3E)-4-phenylbut-3-en-2-one(CAS no 122-57-6) on test organism Cyprinus carpio. Recovery ratio was Test water : 87.1 %, Fish : 69.4 %, - Limit of quantitation : Test water : 1st concentration area : 0.0023 mg/L and 2nd concentration area : 0.00023 mg/L, Fish : 0.14 microg/g. The vehicle used in the study was HCO-40 at 1st Concentration area: 1 mg/L, 2nd Concentration area : 0.1 mg/L. Range finding and preliminary study was carried out on Rice fish (Oryzias latipes) at concentrations : LC50(48h) 9.80 mg/L, and Nominal concentrations used was 1st Concentration area: 0.1 mg/L, 2nd Concentration area: 0.01 mg/L. Thus according to static Fish Test the BCF value of read across chemical(3E)-4-phenylbut-3-en-2-onewas observed to be ≤ 1.7 L/kg at dose concentration 0.1 mg/L and ≤ 18 L/kg at dose concentration 0.01 mg/L on test organism Cyprinus carpio during 6 weeks period on the basis of lipid content. These BCF values indicate that the read across substance(3E)-4-phenylbut-3-en-2-oneis not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

In another supporting weight of evidence study of read across chemical ß-Nitrostyrol (CAS no.102-96-5) BCF value was estimated to be 11 dimensionless by using log Kow of 2.11 and regression derived equation and it is far less than 2000 criteria so it is concluded that read across chemical ß-Nitrostyrol is non bioaccumulative.

On the basis of above results for target chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103 -56 -0) (from EPI suite, ACD labs, Scifinder, Chemspider and CompTox Chemistry Dashboard 2017) and its read across chemicals (From authoritative database) it can be concluded that the BCF value of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate ranges from 8.60 to 146 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2E)-3-phenylprop-2-en-1-yl propanoate is expected to be non-bioaccumulative in the food chain.

Transport and ditribution:

Adsorption/desorption:

Various predicted data for the target compound (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No.103-56-0) and supporting weight of evidence for its read across chemical were reviewed for the Adsorption end point which are summarized as below.

The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No.103-56-0) was estimated using EPI suite (Estimation Program Interface, 2017) KOCWIN Program (v2.00) as 726.2 L/kg (log Koc= 2.8611) by means of MCI method at 25 deg. C.

Another Soil Adsorption Coefficient i.e Koc value of test substance (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103-56-0) was estimated using Adsorption Coefficient module (v12.1.0.50374) of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017 program as Koc 1231.0 dimensionless (log Koc= 3.0902).

Next predicted soil adsorption coefficient obtained by using Sci Finder database of ACS ( American Chemical Society, 2017) of test chemical (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no.103-56-0) was 1230 (log Koc =3.0899) at pH 1-10 at temperature 25 deg.C.

One more prediction done by using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry, 2017 to estimate the soil adsorption co-efficient i.e., Koc value of test substance (2E)-3-phenylprop-2-en-1-yl propanoate (CAS no 103-56-0) the estimated Koc value obtained was to 1125.26 dimensionless (log Koc=3.0513) at pH 5.5 and 7.4 and temperature 25 deg.C

In a supporting weight of evidence study the Koc value for read across chemical ß-Nitrostyrol (CAS no.102-96-5) is estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value is 737 dimensionless and log Koc is 2.8674 this log Koc value suggests that ß-Nitrostyrol is expected to have moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

On the basis of above results for target chemical substance (2E)-3-phenylprop-2-en-1-yl propanoate (CAS No: 103-56-0) (from EPI suite, ACD labs, Sci Finder database and Chemspider 2017) and for its read across chemical ( from authoritative database) it can be concluded that the Koc value of test substance (2E)-3-phenylprop-2-en-1-yl propanoate ranges from 726.2 to 1231 dimensionless (log Koc range =2.8611- 3.0902) Thus by considering log Koc value range it is concluded that the test substance (2E)-3-phenylprop-2-en-1-yl propanoate has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.