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Reference
Endpoint:
adsorption / desorption: screening
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:
Data is from computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: estimation
Media:
soil
Specific details on test material used for the study:
- Name of test material: 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
- Molecular formula : C21H32O2
- Molecular weight : 316.4818 g/mol
- Smiles notation: COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C
- InChl : 1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1
- Substance type:Organic
- Physical state:Liquid
Radiolabelling:
not specified
Test temperature:
25 deg C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
88 330 L/kg
Temp.:
25 °C
Remarks on result:
other: Estimated via MCI method
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : COC(=O)C1(C)CCCC2(C)C3CCC(=CC3=CCC12)C(C)C

CHEM  :

MOL FOR: C21 H32 O2

MOL WT : 316.49

--------------------------- KOCWIN v2.00 Results ---------------------------

 

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 10.825

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.2431

Fragment Correction(s):

1  Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 4.9461

 

Estimated Koc: 8.833e+004 L/kg  <===========

Validity criteria fulfilled:
not specified
Conclusions:
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.
Executive summary:

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.

Description of key information

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.

Key value for chemical safety assessment

Koc at 20 °C:
88 330

Additional information

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.

[LogKoc: 4.9461]