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Environmental fate & pathways

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Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2017) prediction model was used to predict the hydrolysis half-life of test compound butyl 12-acetoxyoctadec-9-enoate (CAS No. 140 -04 -5). The estimated half-life of butyl 12-acetoxyoctadec-9-enoate was determined to be 4.132 yrs and 150.908 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Biodegradation in water

Biodegradability of butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) is predicted using QSAR toolbox version 3.4 with logKow as the primary descriptor (2017). Test substance undergoes 80.33% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical butyl 12-acetoxyoctadec-9-enoate 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 butyl 12-acetoxyoctadec-9-enoate (CAS No.140 -04 -5). If released in to the environment, 24% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of butyl 12-acetoxyoctadec-9-enoate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical isnot persistent in waterand the exposure risk to aquatic animals ismoderate to low whereas the half-life period of butyl 12-acetoxyoctadec-9-enoate in sediment is estimated to be 135 days (3240 hrs).However, as the percentage release of test chemical butyl 12-acetoxyoctadec-9-enoate into the sediment is less than 2% (i.e, reported as 1.88%), indicating that the chemical butyl 12-acetoxyoctadec-9-enoate is not persistent in sediment.

Biodegradation in soil

The half-life period of butyl 12-acetoxyoctadec-9-enoate (CAS No. 140 -04 -5) 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% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of butyl 12 -acetoxyoctadec-9 -enoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of butyl 12-acetoxyoctadec-9-enoate, 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, the estimated bio concentration factor (BCF) for butyl 12-acetoxyoctadec-9-enoate is 370.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that chemical butyl 12-acetoxyoctadec-9-enoate is not expected to be bioaccumulative in fish and the food chain.

Adsorption / desorption:

The Soil Adsorption Coefficient i.e Koc value of butyl 12-acetoxyoctadec-9-enoate was estimated using KOCWIN model (v2.00) of EPI suite as Koc 124000 L/kg (log Koc = 5.093)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance butyl 12-acetoxyoctadec-9-enoate has a very strong sorption to soil and sediment and therefore have Negligible migration potential to groundwater.

Additional information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2017) prediction model was used to predict the hydrolysis half-life of test compound butyl 12-acetoxyoctadec-9-enoate (CAS No. 140 -04 -5). The estimated half-life of butyl 12-acetoxyoctadec-9-enoate was determined to be 4.132 yrs and 150.908 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Biodegradation in water

2 predicted data for the target compound butyl 12-acetoxyoctadec-9-enoate(CAS no. 140-04-5) and the total 2 weight of evidence studies (from authoritative database) for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:

 

In a predicted data done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemical butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) was estimated. Test substance undergoes 80.33% degradation by BOD in 28 days.Thus, based on percentage degradation, the test chemical butyl 12-acetoxyoctadec-9-enoate was estimated to be readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound butyl 12-acetoxyoctadec-9-enoate (CAS no. 140 -04 -5) 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 butyl 12-acetoxyoctadec-9-enoate  is expected to be readily biodegradable.

 

Biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance Bis (2 -ethylhexyl) adipate (CAS no. 103 -23 -1) (J-CHECK, 2016). 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 read across substance was determined to be 71% and 85% by BOD and GC parameter in 28 days. Thus, based on percentage degradation, Bis (2 -ethylhexyl) adipate is considered to be readily biodegradable in nature.

 

Another supporting weight of evidence study of biodegradation was conducted for 28 days for evaluating the percentage biodegradability of read across substance butyl octadec-9-enoate (CAS no. 142 -77 -8) (J-CHECK, 2016). 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 read across substance was determined to be 63% and 89% by BOD and GC parameter in 14 days. Thus, based on percentage degradation, butyl octadec-9-enoate is considered to be readily biodegradable in nature.

 

On the basis of above results for target chemicalbutyl 12-acetoxyoctadec-9-enoate(from OECD QSAR toolbox version 3.4 and EPI Suite) and for its read across substance (from authoritative database J-CHECK), it can be concluded that the test substance butyl 12-acetoxyoctadec-9-enoatecan be expected to be readily biodegradable 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 butyl 12-acetoxyoctadec-9-enoate (CAS No.140 -04 -5). If released in to the environment, 24% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of butyl 12-acetoxyoctadec-9-enoate in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical isnot persistent in waterand the exposure risk to aquatic animals ismoderate to low whereas the half-life period of butyl 12-acetoxyoctadec-9-enoate in sediment is estimated to be 135 days (3240 hrs).However, as the percentage release of test chemical butyl 12-acetoxyoctadec-9-enoate into the sediment is less than 2% (i.e, reported as 1.88%), indicating that the chemical butyl 12-acetoxyoctadec-9-enoate is not persistent in sediment.

Biodegradation in soil

The half-life period of butyl 12-acetoxyoctadec-9-enoate (CAS No. 140 -04 -5) 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% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of butyl 12 -acetoxyoctadec-9 -enoate in soil is estimated to be 30 days (720 hrs). Based on this half-life value of butyl 12-acetoxyoctadec-9-enoate, 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 butyl 12-acetoxyoctadec-9-enoate can be considered to be readily biodegradable in nature.

Bioaccumulation: aquatic / sediment:

Four studies including predicted data from validated model and experimental results for bioaccumulation (BCF) endpoint of test substancebutyl 12-acetoxyoctadec-9-enoate(CAS no.140-04-5) with relevant read across which is structurally similar to target were summarized as follows:

 

First estimation using the BCFBAF (v3.00) model of EPI suite indicate the bio concentration factor (BCF) fo rbutyl 12-acetoxyoctadec-9-enoate as 370.7 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that chemicalbutyl 12-acetoxyoctadec-9-enoateis not expected to be bioaccumulative in fish and the food chain.

Another prediction database i.e PBT profiler for target also indicate that the Bioaccumulation factor (BCF) for test substance butyl 12-acetoxyoctadec-9-enoate was estimated to be 370 L/kg wet-wt at 25 deg.C. Based on the BCF concentration it is concluded that the test chemical 12-acetoxyoctadec-9-enoate is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.

Above target predictions are supported by experimental result of read across chemical Bis(2-ethylhexyl)ester hexanedioic acid (Cas no.103 -23 -1) which suggest 28-d uptake and 14-d depuration bioconcentration study of the bluegill sunfish was conducted following U.S. EPA and ASTM procedures. During study, muscle filet and viscera portions were analyzed. Individual samples were converted to 14 CO2 by oxidation/combustion in a Packard 306B Tricarb Sample Oxidizer. Radioassay of the combustion gases were performed by liquid scintillation counting. The diluent water consisted of well water with a hardness of 265 ± 10 mg/L, an alkalinity of 350 ± 25 mg/L, a pH of 7.8 to 8.3 and a specific conductance of 700 µ oham/cm. Dissolved oxygen levels ranged from 9.2 to 10.2 mg/L. A Mount and Brungs proportional diluter delivered water and ['4C]DOA in acetone to the test and control aquaria at a rate of 10 replacement volumes per day. The nominal exposure concentration was 0.20 mg/L. Groups of 130 fish was used. The fish were observed initially and every 24 h during the exposure period for mortality and unusual behavior. Water and fish were sampled during the uptake period at 4 h and 1, 3, 7, 14, 21 and 28 d.Samples were counted for 10 min or to a statistical precision of 0.5% at a two-sigma (95%) confidence level. Counting efficiency and sensitivity were 80.4% and 0.0059 ppm, respectively. On day 28 of the exposure period, the addition of the ['4C]DOA test material was terminated and the fish were exposed to flowing uncontaminated well water for an additional 14 d. During this period, water and fish were sampled on days 29, 31, 35, 38 and 42 and analyzed as during the uptake period. At the end of the experimental study based on the Accumulation effect the Bioconcentration factor (BCF) of chemical Bis(2-ethylhexyl)ester hexanedioic acid (Cas no.140-04-1) in Lepomis macrochirus (Bluegill) was obsrerved to be 27 L/kg. (Environmental Toxicology and Chemistry Vol. 5. pp. 777-784. 1986)

Another study for read across i.e acetyltributyl citrate (Cas no. 77-90-7) indicate an estimated BCF of 35 was calculated in fish for acetyl tributyl citrate, using a log Kow of 4.92 and a regression derived equation this BCF suggests the potential for bioconcentration in aquatic organisms is moderate, provided the compound is not metabolized by the organism.(HSDB database;2017)

Thus all above available values for bioaccumulation (BCF) is in the range of 27 to 370 (L/kg or dimensionless) which gives the final conclusion as target substancebutyl 12-acetoxyoctadec-9-enoate(Cas no.140-04-5) is non Bioaccumulative in aquatic environment.

Adsorption / desorption:

Four studies including predicted data from validated model and experimental results for adsorption (KOC) endpoint of test substancebutyl 12-acetoxyoctadec-9-enoate(CAS no.140-04-5) with relevant read across which is structurally similar to target were summarized as follows:

 

First estimation using KOCWIN model (v2.00) of EPI suite indicated the Soil Adsorption Coefficient i.e Koc value of butyl 12-acetoxyoctadec-9-enoate as Koc 124000 L/kg (log Koc = 5.093) by means of MCI method at 25 deg.C. This Koc value indicates that the substance butyl 12-acetoxyoctadec-9-enoate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Another prediction model for target i.e Chemspider - ACD/PhysChem Suite suggest the soil adsorption coefficient i.e Koc value of test substance butyl 12-acetoxyoctadec-9-enoate was estimated to be 584429.63(log koc-5.766) at pH 5.5 and pH 7.4 and temp.25 deg.C

Above both results are supported by another prediction database Scifinder, which indicated the soil adsorption coefficient i.e Koc value of test substance butyl 12-acetoxyoctadec-9-enoate was estimated to be 925000 (Log koc-5.966) at pH 1-10 and temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance butyl 12-acetoxyoctadec-9-enoate has very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Above predictions for the tarhet substance are further supported by experimental result of read across chemical Bis(2-ethylhexyl)ester hexanedioic acid (Cas no.102-23-1) which suggest that the environmental mobility of Bis (2-ethylhexyl) adipate (DOA) was determine using the equation: logKOC = -0.27 - 0.782(log molar water solubility).

During experiment, the soil/water partition coefficient (KOC) for Bis (2-ethylhexyl) adipate (DOA) was observed to be 15000 (log koc=4.176) which indicates that the chemical is immobile in soil compartment. (Environmental Toxicology and Chemistry Vol. 5. pp. 777-784. 1986).

Thus all above available values for adsorption (log KOC) is in the range of 4.176 to 5.966 (L/kg or dimensionless) which gives the final conclusion as target substancebutyl 12-acetoxyoctadec-9-enoate(Cas no.140-04-5) is expected to immobile in soil and sediment compartment.