Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
adsorption / desorption, other
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (ACDLabs) used for estimation and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (ACDLABS) used for estimation, and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (ACDLabs)
GLP compliance:
not specified
Type of method:
other: QSAR (ACDLabs)
Media:
other: soils/sediments
Type:
log Koc
Value:
1.6
Endpoint:
adsorption / desorption, other
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR estimation software (EPISUITE KOCWIN) used, and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (EPISUITE-KOCWIN) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
EPISUITE KOCWIN
GLP compliance:
not specified
Type of method:
other: QSAR
Media:
other: soils/sediment
Type:
log Koc
Value:
0.926 

CAS Number: 000105-08
-8 SMILES : OCC(CCC(C1)CO)C1 
CHEM   : 1,4-Cyclohexanedimethanol 
MOL FOR: C8 H16 O2
  MOL WT : 144.22 
------------------------------ EPI SUMMARY (v4.00) --------------------------
  Physical Property Inputs:
 Log Kow (octanol-water):   ------
 Boiling Point (deg C)  :   285.50
 Melting Point (deg C)  :   34.62
 Vapor Pressure (mm Hg) :   ------
 Water Solubility (mg/L):   ------
 Henry LC (atm-m3/mole) :   ------ 
 KOWWIN Program (v1.67) Results: ===============================
  Log Kow(version 1.67 estimate): 1.49  
SMILES : OCC(CCC(C1)CO)C1 
CHEM   : 1,4-Cyclohexanedimethanol 
MOL FOR: C8 H16 O2  MOL WT : 144.22 
-------+-----+--------------------------------------------+---------+--------
 TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE  
-------+-----+--------------------------------------------+---------+-------- 
Frag  |  6  |  -CH2-   [aliphatic carbon]                | 0.4911  |  2.9466 
Frag  |  2  |  -CH     [aliphatic carbon]                | 0.3614  |  0.7228
 Frag  |  2  |  -OH     [hydroxy, aliphatic attach]       |-1.4086  | -2.8172
 Factor|  1  |  Multi-alcohol correction                  | 0.4064  |  0.4064
 Const |     |  Equation Constant                         |         |  0.2290
 -------+-----+--------------------------------------------+---------+--------
 Log Kow   =   1.4876
Koc Estimate from Log Kow:-------------------------
 Log Kow  (Kowwin estimate)  ......................... :  1.49
 Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  1.7493
 Fragment Correction(s): 2   
Aliphatic Alcohol  (-C-OH)  ...........  : -0.8229 
Corrected Log Koc  .................................. :  0.9264  
Estimated Koc:  8.441  L/kg   <===========
Endpoint:
adsorption / desorption, other
Remarks:
adsorption/desorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (EPISUITE-KOCWIN MCI) used and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (EPISUITE-KOCWIN MCI) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (EPISUITE-KOCWINMCI)
GLP compliance:
not specified
Type of method:
other: QSAR (EPISUITE-KOCWIN MCI)
Media:
other: soils/sediments
Type:
log Koc
Value:
0.499

KOC

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

SMILES : OCC(CCC(C1)CO)C1

CHEM : 1,4-Cyclohexanedimethanol

MOL FOR: C8 H16 O2

MOL WT : 144.22

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

Koc Estimate from MCI: ---------------------

First Order Molecular Connectivity Index ........... : 4.864

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.1352

Fragment Correction(s):

2 Aliphatic Alcohol (-C-OH) ........... : -2.6358

Corrected Log Koc .................................. : 0.4994

Over Correction Adjustment to Lower Limit Log Koc ... : 1.0000

Estimated Koc: 10 L/kg <===========

Description of key information

Estimation of adsorption/desorption (Log Koc) using 3 different QSAR models.

Key value for chemical safety assessment

Additional information

The adsorption/desorption (Log Koc) was estimated for this material, using 3 different QSAR Models. ACD Labs estimated a value of 1.6 at 25C. EPISUITE-KOCWIN estimated a value of .9264 at 25C. EPISUITE KOCWIN, Molecular Connectivity Index was used to estimated a value of .4994, at 25 C.