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Diss Factsheets

Physical & Chemical properties

Water solubility

Currently viewing:

Administrative data

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Standard prediction method using reliable reference data from a peer-reviewed source.
Justification for type of information:
QSAR prediction.

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
Improved method for estimating water solubility from octanol/water partition coefficient.
Author:
Meylan, W.M. P.H. Howard and R.S. Boethling
Year:
1996
Bibliographic source:
Environ. Toxicol. Chem. 15: 100-106.
Reference Type:
other: QSAR software EPI Suite version 3.20 / BIOWIN version 4.10
Title:
No information
Author:
US Environmental Protection Agency
Year:
2012
Bibliographic source:
Individual Model of the Estimation Program Interface (EPI) Suite version 3.20, KOWWIN version 1.67 [on line], URL: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Prediction of water solubility from octanol-water partition coefficient and melting point, USEPA method.
GLP compliance:
no
Type of method:
other: structure- activity relationship

Test material

Constituent 1
Chemical structure
Reference substance name:
Veratrole
EC Number:
202-045-3
EC Name:
Veratrole
Cas Number:
91-16-7
Molecular formula:
C8H10O2
IUPAC Name:
1,2-dimethoxybenzene
Details on test material:
Test substance is pure 1,2-dimethoxybenzene

Results and discussion

Water solubility
Water solubility:
7 300 mg/L
Temp.:
25 °C
pH:
ca. 7
Details on results:
Substance is not ionisable so the solubility estimate is valid over the whole range of relevant pH.

Any other information on results incl. tables

                  Water Sol: 7304 mg/L

SMILES : O(c(c(OC)ccc1)c1)C

CHEM   : Benzene, 1,2-dimethoxy-

MOL FOR: C8 H10 O2

MOL WT : 138.17

---------------------------------- WSKOW v1.41 Results ------------------------

Log Kow  (estimated)  :  1.64

Log Kow (experimental):  1.60

    Cas No: 000091-16-7

    Name  : 1,2-Dimethoxybenzene

    Refer : Hansch,C et al. (1995)

Log Kow used by Water solubility estimates:  1.60 (user entered)

Equation Used to Make Water Sol estimate:

   Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction

      Melting Pt (Tm) = 22.50 deg C (Use Tm = 25 for all liquids)

      Correction(s):         Value

      --------------------   -----

       No Applicable Correction Factors

   Log Water Solubility  (in moles/L) :  -1.277

   Water Solubility at 25 deg C (mg/L):  7304

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

Experimental Database Structure Match:

  Name     :  1,2-DIMETHOXYBENZENE

  CAS Num  :  000091-16-7

  Exp MP (deg C):  22.5

  Exp BP (deg C):  206

  Exp VP (mm Hg):  4.70E-01

  Exp VP (deg C):  25

  Exp VP ref    :  RIDDICK,JA ET AL. (1986)

 

SMILES : O(c(c(OC)ccc1)c1)C

CHEM   : Benzene, 1,2-dimethoxy-

MOL FOR: C8 H10 O2

MOL WT : 138.17

------------------------ SUMMARY MPBPWIN v1.42 --------------------

Boiling Point:  192.33 deg C (Adapted Stein and Brown Method)

Melting Point:   -9.84 deg C (Adapted Joback Method)

Melting Point:   -1.36 deg C (Gold and Ogle Method)

Mean Melt Pt :   -5.60 deg C (Joback; Gold,Ogle Methods)

  Selected MP:   -5.60 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):

  (Using BP: 206.00 deg C (exp database))

  (MP not used for liquids)

    VP:  0.289 mm Hg (Antoine Method)

    VP:  0.245 mm Hg (Modified Grain Method)

    VP:  0.402 mm Hg (Mackay Method)

  Selected VP:  0.267 mm Hg (Mean of Antoine & Grain methods)

-------+-----+--------------------+----------+---------

 TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE 

-------+-----+--------------------+----------+---------

 Group |  2  |  -CH3              |   21.98  |   43.96

 Group |  2  |  -O- (nonring)     |   25.16  |   50.32

 Group |  4  |  CH (aromatic)     |   28.53  |  114.12

 Group |  2  |  -C (aromatic)     |   30.76  |   61.52

   *   |     |  Equation Constant |          |  198.18

=============+====================+==========+=========

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  468.10

RESULT- corr |  BOILING POINT in deg Kelvin  |  465.49

             |  BOILING POINT in deg C       |  192.33

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

-------+-----+--------------------+----------+---------

 TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE 

-------+-----+--------------------+----------+---------

 Group |  2  |  -CH3              |   -5.10  |  -10.20

 Group |  2  |  -O- (nonring)     |   22.23  |   44.46

 Group |  4  |  CH (aromatic)     |    8.13  |   32.52

 Group |  2  |  -C (aromatic)     |   37.02  |   74.04

   *   |     |  Equation Constant |          |  122.50

=============+====================+==========+=========

   RESULT    |  MELTING POINT in deg Kelvin  |  263.32

             |  MELTING POINT in deg C       |   -9.84

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

Applicant's summary and conclusion

Conclusions:
Interpretation of results: soluble (1000-10000 mg/L)
The solubility in water was predicted using a standard method to be ca. 7300 mg/L.