Registration Dossier
Registration Dossier
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EC number: 202-334-4 | CAS number: 94-46-2
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption
The adsorption coefficient Koc in soil and in sewage sludge Isopentyl Benzoate i.e 3-methylbutyl benzoate(CAS No.94-46-2) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to functional group similarity with the test substance and calibration graph prepared. The reference substances were benzoic acid methylester, benzoic acid phenylester, xylene, ethylbenzene, toluene and naphthalene having Koc value ranging from 1.8 to 2.87. The Log Koc value was found to be 2.8762 ± 0.0001at 25°C.
Additional information
Adsorption / desorption
Four studies including experimental study and predicted data from validated models for adsorption (KOC) endpoint of target chemical 3-methylbutyl benzoate (Cas no. 94-46-2) were summarized as follows:
First study from experimental report by UERL laboratory; 2017 which suggest the adsorption coefficient Koc in soil and in sewage sludge Isopentyl Benzoate i.e 3-methylbutyl benzoate(CAS No.94-46-2) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to functional group similarity with the test substance and calibration graph prepared. The reference substances were benzoic acid methylester, benzoic acid phenylester, xylene, ethylbenzene, toluene and naphthalene having Koc value ranging from 1.8 to 2.87. The Log Koc value was found to be 2.8762 ± 0.0001at 25°C.
Above results also supported by prediction using KOCWIN model (v2.00) of EPI suite which indicated the adsorption value of 3-methylbutyl benzoate was estimated as Koc 623.3 L/kg (log Koc = 2.79) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3-methylbutyl benzoate has moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Another prediction model i.e Chemspider - ACD/PhysChem Suite for target indicate the soil adsorption coefficient i.e Koc value of test substance 3-methylbutyl benzoate was estimated to be 3935.49 (log koc:3.5) at pH 5.5 and 7.4 and temp.25 deg.C Koc values at mentioned pH indicates that the substance 3-methylbutyl benzoate has Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Last study from Scifinder database suggest the soil adsorption coefficient i.e Koc value of test substance 3-methylbutyl benzoate was estimated to be 3600 (Log koc:3.5) at pH range 1-10 at temperature 25 deg.C This Koc value at all range of pH condition indicates that the substance 3-methylbutyl benzoate has Strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Thus all available studies for adsorption endpoint gives the common conclusion that the test substance 3-methylbutyl benzoate (Cas no. 94-46-2) is expected to have slow to negligible mobility in soil and sediment compartment.
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