Registration Dossier
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EC number: 235-460-3 | CAS number: 12236-25-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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: 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
- 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.
Reference
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 <===========
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]
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