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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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:
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 the test material: N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine
- Regulatory name: N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine
- Molecular formula: C32H37N5
- Molecular weight: 491.6793 g/mol
- Smiles: CCCCC(CC)CNc1ccc2ccccc2c1/N=N/c3ccc(cc3C)/N=N/c4ccc(cc4)C
- InChI: 1S/C32H37N5/c1-5-7-10-25(6-2)22-33-31-19-15-26-11-8-9-12-29(26)32(31)37-36-30-20-18-28(21-24(30)4)35-34-27-16-13-23(3)14-17-27/h8-9,11-21,25,33H,5-7,10,22H2,1-4H3/b35-34+,37-36+
- Substance type: Organic
Physical form: Dark red clear liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
323 900 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 8.510 (estimated by MCI method)
Transformation products:
not specified

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 18.067

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 10.0182

8

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127

2 Azo (-N=N-) ......................... : -1.2951

Corrected Log Koc .................................. : 8.5105

Estimated Koc: 3.239e+008 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine (CAS No. 93964-07-9) was estimated using EPI suite KOCWIN Program (v2.00) as 3.239e+008 L/kg (log Koc= 8.510) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine has Very strong sorption to soil and sediment, negligible migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine (CAS No. 93964-07-9) was estimated using EPI suite KOCWIN Program (v2.00) as 3.239e+008 L/kg (log Koc= 8.510) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine has Very strong sorption to soil and sediment, negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine (CAS No. 93964-07-9) was estimated using EPI suite KOCWIN Program (v2.00) as 3.239e+008 L/kg (log Koc= 8.510) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine has Very strong sorption to soil and sediment, negligible migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
3.239

Additional information

Various predicted data for the target compound N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine (CAS No. 93964-07-9) and supporting weight of evidence studies for its read across substance were reviewed for the adsorption end point which are summarized as below:

 

The Soil Adsorption Coefficient i.e. Koc value of test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine (CAS No. 93964-07-9) was estimated using EPI suite KOCWIN Program (v2.00) as 3.239e+008 L/kg (log Koc= 8.510) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine has Very strong sorption to soil and sediment, negligible migration potential to groundwater.

The above prediction was further supported by another estimated data predicted by ACD (Advanced Chemistry Development)/I-Lab predictive module

The Soil Adsorption Coefficient i.e Koc value of test substance N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 953210 dimensionless (log Koc= 7.0). This log Koc value indicates that test material N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine has very strong sorption to soil and sediment, negligible migration potential to groundwater.

Additional soil adsorption coefficient i.e Koc value of test chemicalN-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-aminewas estimated using the SciFinder database (American Chemical Society (ACS), 2017).

Using Sci Finder database the soil adsorption co-efficient i.e., Koc value of test chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine was estimated to be 1.00E7 dimensionless ( log Koc = 5.0) at pH 1-10 at temperature 25 deg.c. this value suggests that this tes chemical has very strong sorption to soil and sediment, negligible migration potential to groundwater.

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substanceN-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl] azo]naphthalene -2-amine was estimated.

Using Chemspider-ACD/Phy chem suite the soil adsorption co-efficient i.e., Koc value of test substance N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine was estimated to be 3401 dimensionless (log Koc= 6.5) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical N-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine has very strong sorption to soil and sediment, negligible migration potential to groundwater

On the basis of above overall results for target chemicalN-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-amine(from EPI suite, ACD labs,ChemSpider, SciFinder database,2017) it can be concluded that the log Koc value of test substanceN-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-aminewasin the range of 5-8 dimentionlessindicating that the test chemicalN-(2-ethylhexyl)-1-[[2-methyl-4-[(4-methylphenyl)azo]phenyl]azo]naphthalen-2-aminevery strong sorption to soil and sediment, negligible migration potential to groundwater.

 

 

[LogKoc: 8.51]