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Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

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
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 (as cited in study report): aluminum trioctadecanoate- Molecular formula (if other than submission substance): C18H36O2.1/3Al- Molecular weight (if other than submission substance): 877.3995 g/mol- Smiles notation (if other than submission substance): 1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3-InChI: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3]- Substance type: Organic
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
10 000 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc=10(estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : [Al](OC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC

CCCCCCCC

CHEM : Aluminum stearate

MOL FOR: C54 H105 O6 Al1

MOL WT : 877.42

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 30.028

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 16.2532

Fragment Correction(s):

2 Misc (C=O) Group (aliphatic attach).... : -3.2093

Corrected Log Koc .................................. : 13.0438

Estimated Koc: 1e+010 L/kg

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e Koc value of Aluminum trioctadecanoate was estimated using EPI suite KOCWIN Program (v2.00) as Koc 10000000000 L/kg (log Koc = 10) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Aluminum trioctadecanoate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.
Executive summary:

The Soil Adsorption Coefficient i.e Koc value of Aluminum trioctadecanoate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 10000000000 L/kg (log Koc = 10) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Aluminum trioctadecanoate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Description of key information

The Soil Adsorption Coefficient i.e Koc value of Aluminum trioctadecanoate was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 10000000000 L/kg (log Koc = 10) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Aluminum trioctadecanoate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Key value for chemical safety assessment

Koc at 20 °C:
10 000 000 000

Additional information

Two studies including predicted data from validated model and experimental results from authorative data source for adsorption (KOC) endpoint of test substance Aluminum trioctadecanoate (Cas no. 637-12-7) with relevant read across which is structurally similar to target were summarized as follows:

First study from EPI suite KOCWIN Program (v2.00) model indicate the estimated the Soil Adsorption Coefficient i.e Koc value of Aluminum trioctadecanoate was estimated as Koc 10000000000 L/kg (log Koc = 10) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Aluminum trioctadecanoate has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Above target prediction supported by experimental result of read across chemical Dibutyltin dilaurate (Cas no. 77-58-7) which suggest the chemical Dibutyltin dilaurate is expected to hydrolyze in water forming the cation, dibutyltin and Cations generally adsorb to organic carbon and clay; therefore, dibutyltin may be expected to have limited mobility in soil (i.e immobile in soil) whereas in sediment compartment distribution constants obtained for adsorption of dibutyltin to sediment of 700-26,000 l/kg which also indicate the substance is immobile in sediment also.

Thus both available result for adsorption (KOC) gives the common conclusion as target substance Aluminum trioctadecanoate (Cas no. 637-12-7) is expected to immobile in soil and sediment compartment.

[LogKoc: 10.0]