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EC number: 211-279-5 | CAS number: 637-12-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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)
- 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.
Reference
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
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]
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