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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:
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
Reference:
Composition 0
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
- IUPAC name: 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile
- Molecular formula: C18H19N5O4
- Molecular weight: 369.38 g/mole
- Smiles : Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc(N(=O)=O)cc1C#N
- Substance type: Organic
- Physical state: Solid powder (violet)
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
96.75 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 1.9858 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : Cc2cc(N(CCO)CCO)ccc2N=Nc1ccc(N(=O)(=O))cc1C(#N)

CHEM :

MOL FOR: C18 H19 N5 O4

MOL WT : 369.38

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 12.994

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.3735

Fragment Correction(s):

1 Nitrogen to non-fused aromatic ring ... : -0.5225

1 Nitro (-NO2) ......................... : -0.4889

2 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.4255

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

1 Nitrile/Cyanide (-C#N) ............... : -0.6677

1 Azo (-N=N-) ......................... : -0.6475

Corrected Log Koc .................................. : 1.9856

Estimated Koc: 96.75 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS No. 12236-25-8) was estimated using EPI suite KOCWIN Program (v2.00) as 96.75 L/kg (log Koc= 1.9858) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile has low sorption to soil and therefore test chemical has moderate migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS No. 12236-25-8) was estimated using EPI suite KOCWIN Program (v2.00) as 96.75 L/kg (log Koc= 1.9858) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS No. 12236-25-8) was estimated using EPI suite KOCWIN Program (v2.00) as 96.75 L/kg (log Koc= 1.9858) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
96.75

Additional information

The Soil Adsorption Coefficient i.e. Koc value of test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile (CAS No. 12236-25-8) was estimated using EPI suite KOCWIN Program (v2.00) as 96.75 L/kg (log Koc= 1.9858) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical 2-[[4-[bis(2-hydroxyethyl)amino]-o-tolyl]azo]-5-nitrobenzonitrile has low sorption to soil and therefore test chemical has moderate migration potential to ground water.

[LogKoc: 1.9858]