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EC number: 202-045-3 | CAS number: 91-16-7
Water solubility
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:
- 1 996
- 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:
- 2 012
- 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
- 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
Constituent 1
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.
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