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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
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:
Estimated data generated using the EPI Suite model developed by the USEPA
Reference:
Composition 1
Qualifier:
according to
Guideline:
other: Modelling 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 :3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
- Molecular formula: C14H24O2
- Molecular weight: 224.342 g/mol
- Smiles notation : C(OC\C=C(\CC\C=C(/C)C)C)(C(C)C)=O
- InChl : 1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+
- Substance type:Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
1 501 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=3.17 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : O=C(OCC=C(CCC=C(C)C)C)C(C)C

CHEM : Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-

MOL FOR: C14 H24 O2

MOL WT : 224.35

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 7.430

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.4733

Fragment Correction(s):

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 3.1763

Estimated Koc: 1501 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate was estimated using EPI suite KOCWIN (v2.00) program as 1501 L/kg (log Koc=3.17) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate has a Moderate 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-dien-1-yl 2-methylpropanoate was estimated using EPI suite  KOCWIN (v2.00) program as 1501 L/kg (log Koc=3.17)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate has a Moderate 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-dien-1-yl 2-methylpropanoate was estimated using EPI suite  KOCWIN (v2.00) program as Koc 1501 L/kg(log Koc=3.17)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
1 501
Log Koc at 20 °C:
3.17

Additional information

Four studies including Predicted data from validated models and experimental studies for adsorption (KOC) endpoint of target chemical 3,7-dimethylocta-2,6-dien-1-yl acetate (Cas no. 2345-26-8) with relevant read across which is structurally similar to target were summarized as follows:

 

First prediction by KOCWIN model (v2.00) of EPI suite indicate the adsorption value of 3,7-dimethylocta-2,6-dien-1-yl acetate was estimated as 1501 L/kg(log Koc=3.17) by means of MCI method at 25 deg.C. This Koc value indicates that the substance3,7-dimethylocta-2,6-dien-1-yl acetate has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

Above results is supported by Scifinder database which suggest the soil adsorption coefficient i.e Koc value of test substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate was estimated to be 9330 (Log koc-3.96) at pH 10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate has strong sorption to soil and sediment and therefore have negligible to slow migration potential to groundwater. 

Further, Chemspider - ACD/PhysChem Suite indicate the soil adsorption coefficient i.e Koc value of test substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate was estimated to be 6485.42 (log koc: 3.81) at pH 5.5 and pH 7.4 and  temp.25 deg.C this Koc value at different pH indicates that the substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate has Strong sorption to soil and sediment and therefore have negligible to slow migration potential to groundwater.

Above all predicted results are further supported by results for read across substance 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate (CAS: 105 -87 -3) from authorative database (HSDB by US EPA; 2017) which indicate the Koc to be 3700, using a log Kow of 4.04 and a regression-derived equation.This estimated Koc value suggests that 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate is expected to have slight mobility in soil.

Thus all available studies for adsorption endpoint come to conclusion that the test substance 3,7-dimethylocta-2,6-dien-1-yl acetate (Cas no. 2345-26-8)is expected to have low to slight mobility in soil and sediment compartment.