3,7-dimethylocta-2,6-dienenitrile

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from Estimation Programs Interface Suite™

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

KOCWIN Program (v2.00)

GLP compliance:

no

Type of method:

other: MCI Method

Media:

soil

Radiolabelling:

not specified

Test temperature:

25 degC

Analytical monitoring:

not specified

Type:

Koc

Value:

420.8

Temp.:

25 °C

Remarks on result:

other: Log Koc value: 2.6240 ; Estimated via MCI method

KOCWIN Program (v2.00) Results:

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

SMILES : C(#N)C=C(CCC=C(C)C)C

CHEM : 2,6-Octadienenitrile, 3,7-dimethyl-

MOL FOR: C10 H15 N1

MOL WT : 149.24

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 5.164

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.2917

Fragment Correction(s):

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

Corrected Log Koc .................................. : 2.6240

Estimated Koc: 420.8 L/kg

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of 3,7-dimethylocta-2,6-dienenitrile was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 420.8 L/kg(log Koc=2.624) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3,7-dimethylocta-2,6-dienenitrile has a moderate tendency of sorption to soil and sediment and therefore have slow migration potential to groundwater

Executive summary:

The Soil Adsorption Coefficient i.e Koc value of 3,7-dimethylocta-2,6-dienenitrile was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 420.8 L/kg(log Koc=2.624) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3,7-dimethylocta-2,6-dienenitrile has a moderate tendency of sorption to soil and sediment and therefore have slow migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of 3,7-dimethylocta-2,6-dienenitrile was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 420.8 L/kg(log Koc=2.624)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance  3,7-dimethylocta-2,6-dienenitrile has a moderate tendency of sorption to soil and sediment and therefore have slow migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:

420.8

Additional information

Predicted data of adsorption endpoint for the target chemical 3, 7-dimethylocta-2, 6-dienenitrile (Cas no. 5146-66-7) reviewed to summarize as follows:  

From predicted model EPI suite 2016 indicate that the soil adsorption coefficient (Koc) value of chemical 3, 7-dimethylocta-2, 6-dienenitrile is estimated to be 420.8 L/kg (log KOC = 2.624) by means of MCI method at 25 deg.C.

Whereas from chemspider predicted database the soil adsorption coefficient i.e Koc value of test substance 3, 7-dimethylocta-2, 6-dienenitrile was estimated to be 2345.62 L/Kg i.e Log Koc= 3.370 at pH 5.5 and 7.4.

Based on the above both predicted Koc values indicate that the test substance 3, 7-dimethylocta-2, 6-dienenitrile (Cas no. 5146-66-7) has moderate tendency of sorption to soil and sediment and therefore have slow migration potential to groundwater.

[LogKoc: 2.624]