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Description of key information

Hydrolysis

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2018) prediction model was used to predict the hydrolysis half-life of test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The estimated half-life of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was evaluated to be 6.497 yrs at pH 7.0 and 237.292 days at pH 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Biodegradation in water

Biodegradability of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) is predicted using QSAR toolbox version 3.3 (2018) with logKow as the primary descriptor. Test substance undergoes 14.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be not readily biodegradable in water.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2018) prediction model was run to predict the half-life in water and sediment for the test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). If released in to the environment, 10.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of (1R-(1alpha, 2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 6% (i.e, reported as 5.91%), indicates that (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is not persistent in sediment.

 

Biodegradation in soil

The half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2018). If released into the environment, 82.8% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of

(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate, 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

Bioconcentration Factor (BCF) of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated using Chemspider database. The bioconcentration factor of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 6412.87 at pH both 5.5 and 7.4, respectively, which exceeds the bioconcentration threshold of 5000, indicating that the chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5] dodecanyl acetate is expected to very bioaccumulate in the food chain.

Adsorption / desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Additional information

Hydrolysis

Predicted data for the target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) and supporting study from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

In a prediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2018) prediction model was used to predict the hydrolysis half-life of test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The estimated half-life of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was evaluated to be 6.497 yrs at pH 7.0 and 237.292 days at pH 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

 

For the read across chemical 1,1-dimethylethyl ester, acetic acid (CAS no. 540-88-5), the half-life and acid & base catalyzed hydrolysis rate constant of the test chemical 1,1-dimethylethyl ester, acetic acid (CAS no. 540-88-5) was determined at a temperature of 20°C (HSDB, 2017). The acid and based catalyzed hydrolysis rate constant of 1,1-dimethylethyl ester, acetic acid was determined to be 12600 & 0.0015 L/mol-sec, respectively with a corresponding half-lives of 135, 14.6 and 1.5 years at pH 7, 8 and 9, respectively. Based on the half-life values, it is concluded that the chemical 1,1-dimethylethyl ester, acetic acid is not hydrolysable.

 

On the basis of the above results for target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate(from EPI suite, 2018) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is not hydrolysable.

Biodegradation in water

Various predicted data for the target compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2018) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical (1R-(1alpha,2alpha, 5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) was estimated.Test substance undergoes 14.8% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetatewas estimated to be not readily biodegradable in water.

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2018), the biodegradation potential of the test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) 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 (1R-(1alpha,2alpha,5beta,8beta))- 4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is expected to be not readily biodegradable.

 

On the basis of above results for target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (from OECD QSAR toolbox version 3.3 and EPI suite, 2018), it can be concluded that the test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate can be expected to be not readily biodegradable in nature.

Biodegradation in water and sediment

Estimation Programs Interface (EPI Suite, 2018) prediction model was run to predict the half-life in water and sediment for the test compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). If released in to the environment, 10.7% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in water is estimated to be 60 days (1440 hrs). The half-life (60 days estimated by EPI suite) indicates that the chemical is persistent in water and the exposure risk to aquatic animals is moderate to high whereas the half-life period of (1R-(1alpha, 2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in sediment is estimated to be 541.66 days (13000 hrs). However, as the percentage release of test chemical into the sediment is less than 6% (i.e, reported as 5.91%), indicates that (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is not persistent in sediment.

 

Biodegradation in soil

The half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2018). If released into the environment, 82.8% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate in soil is estimated to be 120 days (2880 hrs). Based on this half-life value of

(1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate, 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 (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate can be considered to be not readily biodegradable in nature.

Bioaccumulation: aquatic / sediment

Various predicted data for the target compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) were reviewed for the bioaccumulation end point which are summarized as below:

 

Bioconcentration Factor (BCF) of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated(ChemSpider, 2017). The bioconcentration factor of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 6412.87 at pH both 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The bioconcentration factor (BCF) of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 8040 at pH range 1-10, respectively (at 25 deg C).

 

On the basis of above results for target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (from ChemSpider and SciFinder database,  2017), it can be concluded that the BCF value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate ranges from 6412.87 –8040,which does exceeds the bioconcentration threshold of 5000, indicating that the chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate is expected to very bioaccumulate in the food chain.

Adsorption / desorption

Various predicted data for the target compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated (ChemSpider Database, 2017). The adsorption coefficient (Koc) value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 18479.05 (Log Koc = 4.266) at both pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo [6.3.1.02,5]dodecanyl acetate was estimated to be 21700 (log Koc = 4.336) at pH range 1 -10, respectively (at 25 deg C).

 

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 (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5] dodecanyl acetate was estimated to be 5390 L/kg (log Koc = 3.731).The predicted KOC result based on the 5 OECD principles.

 

On the basis of above overall results for target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate(from EPI suite,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetateranges from 5390–21700 indicating that the test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.