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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Diss Factsheets

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method, substance within applicability domain

Data source

Referenceopen allclose all

Reference Type:
other: EPIWin calculation
Title:
Unnamed
Year:
2014
Report date:
2014
Reference Type:
other: Estimation software
Title:
Estimation Programs Interface Suite for Microsoft Windows, v4.11
Author:
US EPA
Year:
2012
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Principles of method if other than guideline:
Calculation using KOCWIN (v2.00) Molecular Connectivity Index (MCI)
GLP compliance:
no
Type of method:
other: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI

Test material

Constituent 1
Reference substance name:
162691-58-9
EC Number:
605-300-0
Cas Number:
162691-58-9
IUPAC Name:
162691-58-9
Constituent 2
Reference substance name:
CC2OC1CC(C)(C)C(=O)C(C)=C1O2
IUPAC Name:
CC2OC1CC(C)(C)C(=O)C(C)=C1O2
Details on test material:
- Name of test material: 1,3-Benzodioxol-5(6H)-one, 7,7a-dihydro-2,4,6,6-tetramethyl-

Study design

Test temperature:
25 °C

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
11.8
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.
Type:
log Koc
Value:
1.072
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model.

Any other information on results incl. tables

Koc Estimate from MCI:

First Order Molecular Connectivity Index

6.416

Non-Corrected Log Koc (0.5213 MCI + 0.60)

3.9442

Fragment Correction(s)

 

1 Ketone (-C-CO-C-)

-1.1290

2 Ether, aliphatic (-C-O-C-)

-1.7432

Corrected Log Koc

1.0720

Estimated Koc

11.8 L/kg

Applicant's summary and conclusion