Registration Dossier
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EC number: 248-907-2 | CAS number: 28219-60-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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)
- 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.
Reference
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
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]
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