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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
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
Specific details on test material used for the study:
- Name of test material: 1,1-diethoxy-3,7-dimethylocta-2,6-diene
- Molecular formula : C14H26O2
- Molecular weight : 226.357
- Smiles notation : C(\C=C(\CC\C=C(/C)C)C)(OCC)OCC
- InChl : 1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+
- Substance type:Organic
- Physical state: Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
655 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=2.81 (estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

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

CHEM : 2,6-Octadiene, 1,1-diethoxy-3,7-dimethyl-

MOL FOR: C14 H26 O2

MOL WT : 226.36

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 7.596

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.5595

Fragment Correction(s):

2 Ether, aliphatic (-C-O-C-) .......... : -1.7432

Corrected Log Koc .................................. : 2.8163

Estimated Koc: 655 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 1,1-diethoxy-3,7-dimethylocta-2,6-diene was estimated using EPI suite KOCWIN (v2.00) program as 655 L/kg(log Koc=2.81) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1,1-diethoxy-3,7-dimethylocta-2,6-diene 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 1,1-diethoxy-3,7-dimethylocta-2,6-diene was estimated using EPI suite  KOCWIN (v2.00) program as 655 L/kg (log Koc=2.81)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1,1-diethoxy-3,7-dimethylocta-2,6-diene 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 1,1-diethoxy-3,7-dimethylocta-2,6-diene was estimated using EPI suite  KOCWIN (v2.00) program as 655 L/kg (log Koc=2.81)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1,1-diethoxy-3,7-dimethylocta-2,6-diene 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:
655

Additional information

Three results including different predicted data from validated models and from US EPA screening report for adsorption (KOC) endpoint of target chemical 1,1-diethoxy-3,7-dimethylocta-2,6-diene (Cas no. 7492-66-2)were summarized as follows:

 

First study from prediction by KOCWIN model (v2.00) of EPI suite which indicate the adsorption value of 1,1-diethoxy-3,7-dimethylocta-2,6-diene was estimated as 655 L/kg(log Koc=2.81) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 1,1-diethoxy-3,7-dimethylocta-2,6-diene has a Moderate sorption to soil and sediment and therefore have slow migration potential to groundwater. 

Above result is assist by U.S. Environmental Protection Agency September,Hazard Characterization Document, 2009 which suggest the Adsorption in soil (log Koc) factor of test chemical Citral diethyl acetal  (Cas no.7492-66-2) i.e 1,1-diethoxy-3,7-dimethylocta-2,6-diene  was reported to be 2.13 (Dimensionless).This Log Koc suggest that the chemical has moderate mobility in soil compartment.

And result From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) indicate the adsorption coefficient i.e KOC for test substance 1,1-diethoxy-3,7-dimethylocta-2,6-diene was estimated to be 257 L/Kg.The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 1,1-diethoxy-3,7-dimethylocta-2,6-diene has moderate mobility in soil compartment.

Thus all available studies for adsorption endpoint come to conclusion that the test substance 1,1-diethoxy-3,7-dimethylocta-2,6-diene (Cas no. 7492-66-2) is expected to have low to moderate mobility in soil and sediment compartment.

[LogKoc: 2.81]