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Adsorption / desorption

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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:
Estimation of Adsorption by using KOCWIN Program (v2.00)
GLP compliance:
no
Type of method:
other: estimated
Media:
soil
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Type:
Koc
Value:
457.2
Temp.:
25 °C
Remarks on result:
other: log koc =2.660 (Koc Estimate from MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : OCC(=CCC(C(C(=C1)C)(C)C)C1)C

CHEM : 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-

MOL FOR: C13 H22 O1

MOL WT : 194.32

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 6.480

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.9780

Fragment Correction(s):

1 Aliphatic Alcohol (-C-OH) ........... : -1.3179

Corrected Log Koc .................................. : 2.6601

Estimated Koc: 457.2 L/kg

Conclusions:
The Soil Adsorption Coefficient i.e Koc value of 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 457.2 L/kg(log Koc=2.6601) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol has 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 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using EPI suite KOCWIN Program (v2.00) program as Koc 457.2 L/kg(log Koc=2.6601) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol has 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  2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using EPI suite  KOCWIN Program (v2.00) program as Koc 457.2 L/kg(log Koc=2.6601)  by means of MCI method at 25 deg.C. This Koc value indicates that the substance  2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol has moderate sorption to soil and sediment and therefore have slow  migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
457.2

Additional information

Experimental and Predicted data of adsorption endpoint for the target chemical 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol(Cas no. 28219-60-5) and its read across chemical were reviewed to summarize as follows:  

From predicted model EPI suite 2016 indicate that the soil adsorption coefficient (Koc) value of chemical 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol is estimated to be 457.2 L/kg (log KOC = 2.660), indicating that it is has a moderately sorption to soil and sediment and therefore have slow migration potential to groundwater.

Whereas from chemspider predicted database the soil adsorption coefficient i.e Koc value of test substance 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be 3632.88 L/Kg i.e Log Koc= 3.5602 at pH 5.5 and at pH 7.4.

And read across N,N-diethylani p-menth-1-en-8-ol (Cas no. 98-55-5)experimental study from HSDB authorative database indicate that the adsorption coefficient (Koc) of substance alpha-terpineol was found to be 80 using a structure estimation method based on molecular connectivity indices. This Koc value suggests that alpha-terpineol is expected to have high mobility in soil.

Thus based on the above all studies it is concluded that the test substance 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol(Cas no. 28219-60-5) have high to moderate sorption to soil/ sediment.

[LogKoc: 2.6601]