Pentene, 2,4,4-trimethyl-, sulfurized

Adsorption / desorption

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): Pentene, 2,4,4-trimethyl-, sulfurized
- Molecular formula (if other than submission substance): Unspecified
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Test temperature:

25 deg.C

Analytical monitoring:

not specified

Key result

Type:

Koc

Value:

106 700 L/kg

Temp.:

25 °C

Remarks on result:

other: Log Koc=5.028(estimated by MCI method)

KOCWIN Program (v2.00) Results:

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

SMILES : CC(C)(C)CC(C)CSSSCC(C)CC(C)(C)C

CHEM : Pentene, 2,4,4-trimethyl-, sulfurized

MOL FOR: C16 H34 S3

MOL WT : 322.63

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 8.495

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.0281

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 5.0281

Estimated Koc: 1.067e+005 L/kg

Validity criteria fulfilled:

not specified

Conclusions:

The Soil Adsorption Coefficient i.e Koc value of Pentene, 2,4,4-trimethyl-, sulfurized was estimated using EPI suite KOCWIN Program (v2.00) as Koc 106700 L/kg (log Koc = 5.028) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Pentene, 2,4,4-trimethyl-, sulfurized 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 Pentene, 2,4,4-trimethyl-, sulfurized was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 106700 L/kg (log Koc = 5.028) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Pentene, 2,4,4-trimethyl-, sulfurized 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 Pentene, 2,4,4-trimethyl-, sulfurized was estimated using EPI suite  KOCWIN Program (v2.00) as Koc 106700 L/kg (log Koc = 5.028) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Pentene, 2,4,4-trimethyl-, sulfurized 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:

106 700

Additional information

Two predicted studies from validated prediction models for adsorption endpoint for test chemical Pentene, 2,4,4-trimethyl-, sulfurized (Cas no. 68515-88-8) were reviewed as follows:

 

First prediction report from EPI suite KOCWIN Program (v2.00), which indicate the Soil Adsorption Coefficient i.e Koc value estimated as Koc 106700 L/kg (log Koc = 5.028) by means of MCI method at 25 deg.C. This Koc value indicates that the substance Pentene, 2,4,4-trimethyl-, sulfurized has a very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Another supporting evidence from Chemspider - ACD/PhysChem Suite suggest the soil adsorption coefficient i.e Koc value of test substance Pentene, 2,4,4-trimethyl-, sulfurized was estimated to be 10000000 (log koc-7) at pH 5.5 and pH 7.4 and  temp.25 deg.C .Koc values at different pH indicates that the substance Pentene, 2,4,4-trimethyl-, sulfurized has very strong sorption to soil and sediment and therefore have negligible migration potential to groundwater.

Both predicted adsorption (log Koc) values is in the range of 5.028-7 which gives the common conclusion as test chemical Pentene, 2,4,4-trimethyl-, sulfurized (Cas no. 68515-88-8) is expected to be immobile in soil and sediment compartment.

[LogKoc: 5.028]