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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
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:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material: Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- IUPAC name: lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-)
- Molecular formula: C34H24CrN8O6.Li
- Molecular weight: 699.5506 g/mole
- Smiles :[Li+].CC1=NN(C(=O)C1\2[Cr-]3(OC(=O)c4c(cccc4)/N=N/C35C(=O)N(N=C5C)c6ccccc6)OC(=O)c7c(cccc7)/N=N2)c8ccccc8
- Inchl: 1S/2C17H13N4O3.Cr.Li/c2*1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;;/h2*2-10H,1H3,(H,23,24);;/q;;2*+1/ p-2/b2*19-18+;;
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
22 300 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 4.3483 (estimated by MCI method)
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4) was estimated using EPI suite KOCWIN Program (v2.00) as 22300 L/kg (log Koc= 4.3483) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4) has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4)  was estimated using EPI suite KOCWIN Program (v2.00) as 22300 L/kg (log Koc= 4.3483) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4)  has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4)  was estimated using EPI suite KOCWIN Program (v2.00) as 22300 L/kg (log Koc= 4.3483) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4)  has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
22 300

Additional information

The Soil Adsorption Coefficient i.e. Koc value of test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4)  was estimated using EPI suite KOCWIN Program (v2.00) as 22300 L/kg (log Koc= 4.3483) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Lithium bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]chromate(1-) (CAS no. 83949-60-4)  has very strong sorption to soil and therefore test chemical has negligible migration potential to ground water.

[LogKoc: 4.3483]