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EC number: 203-128-7 | CAS number: 103-61-7
Endpoint summary
Administrative data
Description of key information
Stability
Hydrolysis
According to Annex VIII, column 2 of the REACH regulation a study on hydrolysis as a function of pH ‘does not need to be conducted as the substance Cinnamyl butyrate is found to be readily biodegradable, therefore this study was considered for waiver.
Biodegradation
Biodegradation in water
Biodegradability of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7 ) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 87.2 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical (2E)-3-phenylprop-2-en-1 -yl butanoate (CAS: 103-61-7 ) was estimated to be readily 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(2E)-3-phenylprop-2-en-1-yl butanoate( CAS No 103 -61 -7). If released in to the environment, 24.4 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of(2E)-3-phenylprop-2-en-1-yl butanoatein 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 waterwhereas the half-life period of(2E)-3-phenylprop-2-en-1-yl butanoate insediment is estimated to be 135 days (3240 hrs). However, as the percentage release of(2E)-3-phenylprop-2-en-1-yl butanoateinto the sediment is less than 4 % (i.e, reported as1.1 %), indicates that(2E)-3-phenylprop-2-en-1-yl butanoateis persistent in sediment.
Biodegradation in soil
The half-life period ofCinnamyl butyrate(CAS No.103 -61 -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,74.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period ofCinnamyl butyratei n soil is estimated to be30 days (720 hrs). Based on this half-life value ofCinnamyl butyrate.
Bioaccumulation: aquatic / sediment
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.
Transport and distribution
The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) was estimated using EPI suite KOCWIN Program (v2.00) as 2396 L/kg (log Koc= 3.4) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
Additional information
Stability
Hydrolysis
According to Annex VIII, column 2 of the REACH regulation a study on hydrolysis as a function of pH ‘does not need to be conducted as the substance Cinnamyl butyrate is found to be readily biodegradable, therefore this study was considered for waiver.
Biodegradation in water
Following studies include the predicted data for the target chemical to conclude the extent of(2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7)towards
Biodegradability in wateris summarized as follows:
Biodegradability of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7 ) is predicted using OECD QSAR toolbox version 3.3 with log Kow as the primary descriptor. Test substance undergoes 87.2 % degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical (2E)-3-phenylprop-2-en-1 -yl butanoate (CAS: 103-61-7 ) was estimated to be readily biodegradable in water.
Similar estimated data is from the Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Cinnamyl butyrate (CAS no.103 -61 -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 chemicalCinnamyl butyrateis expected to be readily biodegradable.
The predicted data for the target chemical is supported by the structurally simislar read across Dimethyl terephalate (CAS: 120 -61 -6) data is from the J-Check also indicates that the Biodegradation in water test was carried out for Dimethyl terephthalate according to the OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I)) Dimethyl terephthalate (CAS : 120-61-6) is readily biodegradable after 14 days (120h). After 14 days (120h) the maximum % degradation is 84%.
Further it is supported by another structurally similar read across Dimethyl phthalate (CAS: 131 -11 -3) data is from the publication Applied and Environmental Microbiology 1984, An acclimated shake flask CO2 evolution test was used to study the biodegradability of Dimethyl phthalate.
Dimethyl phthalate (CAS : 131-11-3) is readily biodegradable after 28 days . After 28 days the maximum % degradation is >99%.
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(2E)-3-phenylprop-2-en-1-yl butanoate( CAS No 103 -61 -7). If released in to the environment, 24.4 % of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of(2E)-3-phenylprop-2-en-1-yl butanoatein 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 waterwhereas the half-life period of(2E)-3-phenylprop-2-en-1-yl butanoate insediment is estimated to be 135 days (3240 hrs). However, as the percentage release of(2E)-3-phenylprop-2-en-1-yl butanoateinto the sediment is less than 4 % (i.e, reported as1.1 %), indicates that(2E)-3-phenylprop-2-en-1-yl butanoateis persistent in sediment.
Biodegradation in soil
The half-life period ofCinnamyl butyrate(CAS No.103 -61 -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,74.3 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period ofCinnamyl butyratei n soil is estimated to be30 days (720 hrs). Based on this half-life value ofCinnamyl butyrate.
Bioaccumulation: aquatic / sediment
Following studies include the predicted data for the target chemical to conclude the extent of(2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7)towards bio concentration in environment is summarized as follows:
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7). The bioconcentration factor (BCF) of (2E)-3-phenylprop-2-en-1-yl butanoate was estimated to be 156.4 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the (2E)-3-phenylprop-2-en-1-yl butanoate is not expected to bioaccumulate in the food chain.
Similarly supported by the predicted data and data is from ACD (Advanced Chemistry Development)/I-LabUsing Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale of the test substance estimated to be369 dimensionless. This value indicates that the test substance found to be non-accumulative in aquatic organisms.
Another estimation 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 (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7)was estimated to be 66.4 dimensionless .
Further it is supported by the estimation from the authoritative database The Bioconcentration factor (BCF) for test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) was predicted in aquatic organisms by Scifinder database at pH 1-14 and temperature 25 °C .The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) at pH 1-14 and temperature 25 °C was estimated to be 356 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) is non bioaccumulative in aquatic organisms.
Transport and distribution
Adsorption / desorption
Following studies include the predicted data for the target chemical to conclude(2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) the
The Soil Adsorption Coefficientin environment is summarized as follows:
The Soil Adsorption Coefficient i.e. Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) was estimated using EPI suite KOCWIN Program (v2.00) as 2396 L/kg (log Koc= 3.4) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
Another predicted Data is from ACD (Advanced Chemistry Development)/I-Lab indicates that The Soil Adsorption Coefficient i.e Koc value of (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 2396 (log Koc=3.4). This Koc value indicates that the test substance has a MODERATE sorption to soil and therefore have slow migration potential to groundwater.
Using Sci Finder database the soil adsorption co-efficient i.e., Koc value of test chemical (2E)-3-phenylprop-2-en-1-yl butanoate (CAS: 103-61-7) was estimated to be 2330 dimensionless ( log Koc = 3.36) at pH 1-10 at temperature 25 deg.c. this value suggests that this test chemical has moderate sorption to soil.
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