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EC number: 202-334-4
CAS number: 94-46-2
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
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
No Applicable Correction Factors
Estimated Log BCF = 2.405 (BCF = 254.2 L/kg
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.
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
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
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
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.
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