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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Environmental fate & pathways

Adsorption / desorption

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
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:
Data is from computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modeling 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: Alcohols, C13-15
- IUPAC name: Alcohols, C13-15
- Molecular formula: C13H280 + C15H32O
- Molecular weight: 208.78 g/mole
- Substance type: Organic
- Physical state: Liquid
- SMILES: CCCCCCCCCCCCCO
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
769.6 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 2.8863 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCCCCCCCCCO

CHEM :

MOL FOR: C13 H28 O1

MOL WT : 200.37

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 6.914

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.2042

Fragment Correction(s):

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

Corrected Log Koc .................................. : 2.8863

Estimated Koc: 769.6 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The Soil Adsorption Coefficient i.e. Koc value of test chemical Alcohols, C13-15 (CAS No. 90604-31-2) was estimated using EPI suite KOCWIN Program (v2.00) as 769.6 L/kg (log Koc= 2.8863) by means of MCI method at 25 deg. C. This log Koc value indicates that test chemical Alcohols, C13-15 has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.
Executive summary:

The Soil Adsorption Coefficient i.e. Koc value of test chemical Alcohols, C13-15 (CAS No. 90604-31-2) was estimated using EPI suite (2018) KOCWIN Program (v2.00) as 769.6 L/kg (log Koc= 2.8863) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Alcohols, C13-15 has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.

Description of key information

The Soil Adsorption Coefficient i.e. Koc value of test chemical Alcohols, C13-15 (CAS No. 90604-31-2) was estimated using EPI suite KOCWIN Program (v2.00) as 769.6 L/kg (log Koc= 2.8863) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Alcohols, C13-15 has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
769.6

Additional information

Predicted data study for target chemical Alcohols, C13-15 (CAS No. 90604-31-2) and experimental studies for its structurally similar red across chemical have been conducted and their results are summarized below for adsorption/ desorption endpoint.

 

In a predicted data study the Soil Adsorption Coefficient i.e. Koc value of test chemical Alcohols, C13-15 (CAS No. 90604-31-2) was estimated using Estimation Program Interface (EPI suite, 2018) KOCWIN Program (v2.00) as 769.6 L/kg (log Koc= 2.8863) by means of MCI method at 25 deg. C.  This log Koc value indicates that test chemical Alcohols, C13-15 has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.

 

Next study was experimental study done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 1-Nonanol (CAS no.143-08-8) is estimated by using water solubility of 140 mg/L and regression derived equation. The estimated Koc value is 290 dimensionless and log Koc is 2.4623 this log Koc value suggests that read across chemical 1-Nonanol is expected to have moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Another experimental study was also done from authoritative database (HSDB, 2017) in this study the Koc value for read across chemical 1-Nonene (CAS no.124-11-8) is estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value is 935 dimensionless and log Koc is 2.9708 this log Koc value suggests that 1-Nonene is expected to have moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

By compiling results of all the studies mentioned above it can be concluded that test chemical Alcohols, C13-15 (CAS No. 90604-31-2) has moderate sorption to soil and therefore test chemical has slow migration potential to ground water.

[LogKoc: 2.8863]