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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite program developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modelling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.00) model
GLP compliance:
not specified
Specific details on test material used for the study:
- IUPAC name: 3-methylbutyl benzoate
- Molecular formula: C12H16O2
- Molecular weight: 192.256 g/mol
- Smiles notation: c1(C(OCCC(C)C)=O)ccccc1
- InChl: 1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
not specified
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
254.2 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(OCCC(C)C)c(cccc1)c1

CHEM : 1-Butanol, 3-methyl-, benzoate

MOL FOR: C12 H16 O2

MOL WT : 192.26

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 2.41 (BCF = 254 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.136 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.75 (BAF = 56.3 L/kg wet-wt)

Log Kow (experimental): 4.15

Log Kow used by BCF estimates: 4.15

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 2.405 (BCF = 254.2 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 3-methylbutyl benzoate is 254.2 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 3-methylbutyl benzoate is not expected to bioaccumulate in the food chain.
Executive summary:

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 3-methylbutyl benzoate is 254.2 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 3-methylbutyl benzoate is not expected to bioaccumulate in the food chain.

Description of key information

From BCFBAF (v3.00) model of EPI suite Program, the estimated bio concentration factor (BCF) for 3-methylbutyl benzoate is 254.2 L/kg whole body w.w which does not exceed the bio concentration threshold of 2000. Thus it is concluded that 3-methylbutyl benzoate is not expected to bioaccumulate in the food chain.

Key value for chemical safety assessment

BCF (aquatic species):
254.2 L/kg ww

Additional information

Five results including different predicted data from validated models and experimental data from authorative database for bioaccumulation (BCF) endpoint of target chemical 3-methylbutyl benzoate (Cas no. 94-46-2) were summarized as follows:

 

First prediction done using BCFBAF (v3.00) model indicate the estimated bio concentration factor (BCF) for 3-methylbutyl benzoate is 254.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000. Thus it is concluded that 3-methylbutyl benzoate is not expected to bio accumulate in the aquatic environment.

 

Other predicted database PBT profiler indicate the Bioaccumulation factor (BCF) for test substance 3-methylbutyl benzoate was estimated to be 250 L/kg wet-wt at 25 deg.C.

 

Data from Scifinder database suggest the Bioconcentration factor (BCF) for target chemical 3-methylbutyl benzoate was predicted to be 653 at pH range 1-10 and temperature 25 deg.C

 

Whereas Chemspider - ACD/PhysChem Suite estimates the Bioconcentration factor (BCF) for target chemical 3-methylbutyl benzoate as 739.05 at pH 5.5 and 7.4 at temperature 25 deg.C.

All above predicted results of target supported by experimental data of read across chemical Butyl benzoate (Cas no. 94-46-2) which suggest an estimated BCF value of 62 was calculated in fish for butyl benzoate, using recommended regression-derived equation and water solubility of 59 mg/L. This BCF value suggests that bioconcentration in aquatic organisms is not important.

Thus based on the above information for bioaccumulation endpoint, it can be concluded that the test substance 3-methylbutyl benzoate (Cas no. 94-46-2) is expected to be non Bioaccumulative in aquatic environment.