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Adsorption/desorption:

The Soil Adsorption Coefficient i.e Koc value of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) was estimated using EPI suite KOCWIN Program (v2.00) as 88330 L/kg (log Koc=4.9461)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate has very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Additional information

Adsorption/desorption:

Various predicted data for the target compound of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) were reviewed for the Adsorption end point which are summarized as below.

The Soil Adsorption Coefficient i.e Koc value of methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS No: 127-25-3) was estimated using EPI suite KOCWIN Program (v2.00) of EPI Suite ( Estimation Program Interface, 2017) as 88330 L/kg (log Koc=4.9461)  by means of MCI method at 25 deg.C.

Another prediction done to estimate Soil Adsorption Coefficient i.e. Koc value of test substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS no. 127 -25 -3) by using Adsorption Coefficient module (v12.1.0.50374) program of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). The estimated Koc value was 141022 (log Koc= 5.1492).

Next prediction done by using Sci Finder database of ACS ( American Chemical Society, 2017) the soil adsorption co-efficient i.e., Koc value of test chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS no.127 -25 -3) was estimated to be 287000 dimensionless ( log Koc =5.4578) at pH 1-10 at temperature 25 deg.c

Another prediction done by using Chemspider-ACD/Phy chem. Suite 2017 the soil adsorption co-efficient i.e., Koc value of test substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS no. 127 -25 -3) was estimated to be 86230.96 dimensionless (log Koc= 4.9356) at pH 5.5 and 7.4 and temperature 25 deg.C .

All the Koc values predicted above at different pH indicates that the chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate has very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

One more prediction 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 adsorption coefficient i.e KOC for test substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (CAS no. 127 -25 -3) was estimated to be 3810 L/kg (log Koc = 3.5809) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate has a strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

By compiling all the results mentioned above for target chemical methyl(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (from EPI suite, ACD labs, Sci Finder database, Comptox chemistry dashboard and Chemspider 2017) it can be concluded that the log Koc value of test substance methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate ranges from 3.5 to 5.45 indicating that the chemical methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate has very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.