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EC number: 209-667-4 | CAS number: 589-98-0
Endpoint summary
Administrative data
Description of key information
Stability:
Hydrolysis:
According to Annex VIII column 2 the study does not need to be conducted because the substance 3-octanol is readily biodegradable.
Biodegradation:
Biodegradation in water:
Biodegradation rate constant of test chemical 3-Octanol was determined to be 905 per hrs by using activated sludge as inoculums and test material analysis by GC as parameter. On the basis of this rate constant value it can be concluded that test chemical is biodegradable.
Biodegradation in water and sediments:
Estimation Programs Interface (EPI Suite, 2018) prediction model was run to predict the half-life in water and sediment for the test compound 3 -octanol (CAS No.589 -98 -0). If released in to the environment, 32.3 % 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 8.66 days (208 hrs). The half-life (8.66 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 3-octanol in sediment is estimated to be 77.91 days (1870 hrs). This half life value indicates that test chemical 3 octanol is not persistent in sediment.
Biodegradation in soil:
The half-life period of test chemical 3-Octanol (CAS No.589 -98 -0) 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, 65 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 3-Octanol in soil is estimated to be 17.33 days (416 hrs). Based on this half-life value of test chemical 3-Octanol, 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 (2018) the estimated bio concentration factor (BCF) for 3-Octanol (CAS No. 589-98-0) is 29.48 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 3-Octanol is non bioaccumulative in food chain.
Transport and distribution:
Adsorption/desorption:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 3-Octanol (CAS No. 589-98-0) was estimated using EPI suite KOCWIN Program (v2.00) as 33.7 L/kg (log Koc= 1.522) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3-Octanol has low sorption to soil and sediments therefore test chemical has moderate migration potential to ground water.
Additional information
Stability:
Hydrolysis:
According to Annex VIII column 2 the study does not need to be conducted because the substance 3-octanol is readily biodegradable.
Biodegradation:
Biodegradation in water:
Experimental data and Predicted data studies for the target compound 3-octanol (CAS no. 589-98-0)and experimental studies for its structurally similar read across substance were reviewed for the biodegradation end point and their results are summarized as below.
First study was an experimental study reviewed from chemosphere journal (1979) in this study biodegradation experiment was conducted to determine biodegradation rate constant of test chemical 3-octanol (CAS no. 589-98-0) in this experiment activated sludge was obtained at the end of an aeration period from the semi-continuous culture maintained with peptone-glucose synthetic waste in the laboratory. After washing with a M/50 phosphate buffer (pH 7) it was used in the experiments. Following medium was used 81.5 mg of KH2P04, 196 mg of Na2HPO4, 10 mg of MgSO47H20 , 1.0 mg of FeSO47H20 , 10 mg of urea, 2.0 m% of ethanol, and water in 200 mL Erlenmeyer flask concentration of test chemical used was 0.05 ml/L. Then test material was anlyzed by gas chromatography. Biodegradation rate constant of test chemical 3-Octanol was determined to be 905 per hrs by using activated sludge as inoculums and test material analysis by GC as parameter. On the basis of this rate constant value it can be concluded that test chemical is biodegradable.
Next study was predicted data study done by using Estimation Programs Interface Suite (EPI suite, 2018) to estimate the biodegradation potential of the test compound 3-Octanol (CAS no. 598 -89 -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 Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 3-Octanol is expected to be readily biodegradable.
In another predicted data study biodegradability of test chemical 3-Octanol (CAS no. 589-98-0) was estimated by using OECD QSAR tool box v3.3 by considering seven closest read across chemical with molecular weight as primary descriptor. Percent biodegradation of the test chemical 3-Octanol was estimated to be 83.07 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical 3-Octanol is readily biodegradable.
Next study was experimental study done from authoritative database (J check, 2018) in this study the Biodegradation experiment was carried out of structurally similar read across chemical 2-Octanol (CAS no. 123-96-6) by taking activated sludge as inoculums at 30 mg/L concentration for 14 days. Biodegradation was analyzed by using three parameters that are BOD, TOC removal and test material analysis by GC. The initial concentration of read across chemical was 100 mg/L. After 2 weeks of incubation percent biodegradation of read across chemical 2-Octanol was observed to be 76 % by O2 consumption (BOD) parameter 96 % by TOC removal parameter and 100% degradation by test material analysis by GC parameter in 14 days. Therefore it is concluded that read across chemical 2-Octanol is readily biodegradable.
Last study was also experimental study done from authoritative database (J check, 2018) in this study the Biodegradation experiment was carried out of read across chemical 2-Ethylhexyl alcohol (CAS no. 104-76-7) by taking activated sludge as inoculums at 30 mg/L concentration for 14 days. Biodegradation was analyzed by using three parameters that are BOD, TOC removal and test material analysis by GC. The initial concentration of read across chemical was 100 mg/L. After 2 weeks of incubation percent biodegradation of read across chemical 2-Ethylhexyl alcohol was observed to be 89.5 % by O2 consumption (BOD) parameter and 100 % by both TOC removal parameter and test material analysis by GC parameter in 14 days. Therefore it is concluded that chemical 2-Ethylhexyl alcohol is readily biodegradable.
On the basis of results of above mentioned studies for target chemical 3-octanol (CAS no. 589-98-0)(from Chemosphere journal, OECD QSAR tool boxv3.3 and EPI suite) and supporting weight of evidence study (from J Check, 2018). It is concluded that the test chemical 3-octanol (CAS no. 589-98-0)can be expected to be readily biodegradable.
Biodegradation in water and sediments:
Estimation Programs Interface (EPI Suite, 2018) prediction model was run to predict the half-life in water and sediment for the test compound 3 -octanol (CAS No.589 -98 -0). If released in to the environment, 32.3 % 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 8.66 days (208 hrs). The half-life (8.66 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 3-octanol in sediment is estimated to be 77.91 days (1870 hrs). This half life value indicates that test chemical 3 octanol is not persistent in sediment.
Biodegradation in soil:
The half-life period of test chemical 3-Octanol (CAS No.589 -98 -0) 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, 65 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of test chemical 3-Octanol in soil is estimated to be 17.33 days (416 hrs). Based on this half-life value of test chemical 3-Octanol, 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:
Various predicted data for the target compound 3-Octanol (CAS No. 589-98-0) and supporting weight of evidence study for its structurally similar read across chemical were reviewed for the bioaccumulation end point and their results are summarized as below:
The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2018) the estimated bio concentration factor (BCF) for 3-Octanol (CAS No. 589-98-0) is 29.48 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 3-Octanol is non bioaccumulative in food chain.
Next predicted data study was done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development/I-lab predictive module(2018) in this study Bio-concentration Factor at range pH 1-14 of the chemical 3-Octanol (CAS no.589 -98 -0) estimated to be 81.4 dimensionless.
Another predicted data study was done by using Scifinder database of American Chemical Society (ACS, 2017) in this study the Bioconcentration factor (BCF) of test substance 3-Octanol at pH 1-10 and temperature 25 °C was estimated to be 68.8 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 3-Octanol is non bioaccumulative in aquatic organisms.
Further, the Bioconcentration factor (BCF) for test chemical 3-Octanol (CAS No: 589-98-0) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RSC, 2017) at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance 3-Octanol at pH 5.5 and pH 7.4 was estimated to be 75.54 dimensionless.
Next predicted data study was 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 3-Octanol (CAS no.589 -98 -0) was estimated to be 23.5 dimensionless . The predicted BCF result was based on the 5 OECD principles.
Sixth study was experimental study done from authoritative database (HSDB, 2017) in this study the BCF value of read across chemical 2-Octanol (CAS no. 123-96-6) estimated was 38 dimensionless by using log Kow of 2.90 and regression derived equation and it is far less than 2000 criteria. On the basis of calculated BCF value it is concluded that chemical 2-Octanol is non bioaccumulative.
Last study was also experimental study done from same authoritative database as mentioned above (HSDB, 2017) in this study the BCF value of read across chemical 2-Ethyl-1-hexanol (CAS no. 104-76-7) estimated was 30 dimensionless by using log Kow of 2.73 and regression derived equation and it is far less than 2000 criteria. On the basis of BCF value it is concluded that read across chemical 2-Ethyl-1-hexanol is non bioaccumulative.
On the basis of above results for target chemical 3-Octanol (CAS No. 589-98-0) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance 3-Octanol (CAS No. 589-98-0) ranges from 29.48 to 81.4 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-Octanol (CAS No. 589-98-0) is expected to be non-bioaccumulative in the food chain.
Transport and distribution:
Adsorption/desorption:
Various predicted data studies for the target compound 3-Octanol (CAS No. 589-98-0)and supporting weight of evidence studies for its structurally similar read across chemical were reviewed for the Adsorption end point and their results are summarized as below.
In first predicted data study the Soil Adsorption Coefficient i.e. Koc value of test chemical 3-Octanol (CAS No. 589-98-0) was estimated using Estimation Program Interface (EPI suite, 2018) KOCWIN Program (v2.00) as 33.7 L/kg (log Koc= 1.522) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 3-Octanol has low sorption to soil and sediments therefore test chemical has moderate migration potential to ground water.
In another predicted data study the Soil Adsorption Coefficient i.e Koc value of test substance 3-Octanol (CAS no.589 -98 -0) was estimated using Adsorption Coefficient module (v12.1.0.50374) program of Advanced Chemistry Development I-lab predictive module as Koc 811 dimensionless (log Koc= 2.9090). This log Koc value indicates that the test substance 3-Octanol has a moderate sorption to soil and therefore has slow migration potential to groundwater.
Next predicted data study was done by using Sci Finder database of American Chemical Society (ACS, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test chemical 3-Octanol (CAS no. 589 -98 -0) was estimated to be 719 dimensionless ( log Koc = 2.8567) at pH 1-10 at temperature 25 deg.c. Estimated Koc value suggests that this test chemical has moderate sorption to soil therefore has slow migration potential to ground water.
Another prediction was done by Using Chemspider-ACD/Phy chem suite of Royal Society of Chemistry (RSC, 2017) in this study the soil adsorption co-efficient i.e., Koc value of test substance 3-Octanol was estimated to be 769.12 dimensionless (log Koc= 2.8859) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical 3-Octanol has moderate sorption to soil and sediments and therefore test chemical has slow migration potential to ground water.
Last predicted data study was 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 3-Octanol (CAS no. 589 -98 -0) was estimated to be 74.6 L/kg (log Koc = 1.8727) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-Octanol has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.
Further, experimental study was done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 2-Octanol (CAS no.123-96-6) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 32 dimensionless and log Koc is 1.5051 this log Koc value suggests that 2-Octanol is expected to have low sorption to soil and sediment and therefore has moderate migration potential to ground water.
Next experimental study was also done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 2-Ethyl-1-hexanol (CAS no.104-76-7) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 35 dimensionless and log Koc is 1.5440 this log Koc value suggests that 2-Ethyl-1-hexanol is expected to have low sorption to soil and sediment and therefore have moderate migration potential to ground water.
On the basis of above results for target chemical 3-Octanol (CAS No. 589-98-0) (from EPI suite, ACD labs, Sci Finder database, Comptox chemistry dashboard and Chemspider 2017) and for its read across chemicals (From authoritative database HSDB) it can be concluded that the log Koc value of test chemical 3-Octanol (CAS No. 589-98-0) ranges from 1.5277 to 2.9090 indicating that the chemical 3-Octanol (CAS No. 589-98-0) has low to moderate sorption to soil and sediment and therefore it has moderate to slow migration potential to ground water
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