Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 212-480-0 | CAS number: 821-55-6
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): 2-Nonanone
- Molecular formula (if other than submission substance): C9H18O
- Molecular weight (if other than submission substance): 142.2402 g/mol
- Smiles notation (if other than submission substance): C(CCCCC)CC(C)=O
- InChI: 1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
- Substance type: Organic
- Physical state: Liquid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 90.66 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc=1.95(estimated by MCI method)
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated using EPI suite KOCWIN Program (v2.00) as Koc 90.66 L/kg (log Koc = 1.957) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
- Executive summary:
The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated using EPI suite KOCWIN Program (v2.00) as Koc 90.66 L/kg (log Koc = 1.957) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(CCCCCCC)C
CHEM : 2-Nonanone
MOL FOR: C9 H18 O1
MOL WT : 142.24
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 4.770
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.0864
Fragment Correction(s):
1 Ketone (-C-CO-C-) ................... : -1.1290
Corrected Log Koc .................................. : 1.9574
Estimated Koc: 90.66 L/kg
<===========
Description of key information
The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated using EPI suite KOCWIN Program (v2.00) as Koc 90.66 L/kg (log Koc = 1.957) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Key value for chemical safety assessment
- Koc at 20 °C:
- 90.66
Additional information
Three different studies from validated predicted databases for adsorption endpoint of target chemical 2-Nonanone (Cas no. 821-55-6) are summarized as followed:
First study from prediction report using EPI suite KOCWIN Program (v2.00) indicate The Soil Adsorption Coefficient i.e Koc value of 2-Nonanone was estimated as Koc 90.66 L/kg (log Koc = 1.957) by means of MCI method at 25 deg.C. This Koc value indicates that the substance 2-Nonanone has a Low sorption to soil and sediment and therefore has moderate migration potential to groundwater.
And Chemspider - ACD/PhysChem Suite prediction model indicate the the soil adsorption coefficient i.e Koc value of test substance 2-Nonanone was estimated to be 1462.41(log koc-3.16) at pH 5.5 and pH 7.4 and temp.25 deg.C Koc values at different pH indicates that the substance 2-Nonanone has moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Whereas Scifinder database indicate the soil adsorption coefficient i.e Koc value of test substance 2-Nonanone was estimated to be 1040 (Log koc-3.01) at pH 1-10 and temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance 2-Nonanone has moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
All predicted values for adsorption is in the range of log Koc 1.957-3.16 (L/kg or dimensionless) conclude the target chemical 2-Nonanone (Cas no. 821-55-6) has moderate mobility in soil/sediment.
[LogKoc: 1.957]
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
