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EC number: 201-283-5 | CAS number: 80-48-8
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2016
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- GLP compliance:
- no
Test material
- Reference substance name:
- Methyl toluene-4-sulphonate
- EC Number:
- 201-283-5
- EC Name:
- Methyl toluene-4-sulphonate
- Cas Number:
- 80-48-8
- Molecular formula:
- C8H10O3S
- IUPAC Name:
- methyl 4-methylbenzene-1-sulfonate
Constituent 1
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- ca. 0.09 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: Bond Method
- H:
- ca. 0.024 Pa m³/mol
- Temp.:
- 25 °C
- Atm. press.:
- 1 atm
- Remarks on result:
- other: Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]
Applicant's summary and conclusion
- Executive summary:
CAS Number: 80-48-8
SMILES : O=S(=O)(OC)c(ccc(c1)C)c1
CHEM : Benzenesulfonic acid, 4-methyl-, methyl ester
MOL FOR: C8 H10 O3 S1
MOL WT : 186.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00278 (Modified Grain method)
VP (Pa, 25 deg C) : 0.37 (Modified Grain method)
MP (exp database): 28.5 deg C
BP (exp database): 292 deg C
Subcooled liquid VP: 0.00298 mm Hg (25 deg C, Mod-Grain method)
: 0.397 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2873
log Kow used: 1.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1024 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.89E-007 atm-m3/mole (9.01E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.371E-007 atm-m3/mole (2.402E-002 Pa-m3/mole)
VP: 0.00278 mm Hg (source: MPBPVP)
WS: 2.87E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.47 (KowWin est)
Log Kaw used: -4.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.910
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7136
Biowin2 (Non-Linear Model) : 0.7194
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7128 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2329
Biowin6 (MITI Non-Linear Model): 0.1147
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0030
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.397 Pa (0.00298 mm Hg)
Log Koa (Koawin est ): 5.910
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E-006
Octanol/air (Koa) model: 2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000273
Mackay model : 0.000604
Octanol/air (Koa) model: 1.6E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.3195 E-12 cm3/molecule-sec
Half-Life = 8.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 97.275 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000438 (Junge-Pankow, Mackay avg)
1.6E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 158.5 L/kg (MCI method)
Log Koc: 2.200 (MCI method)
Koc : 79.37 L/kg (Kow method)
Log Koc: 1.900 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.634 (BCF = 4.308 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5903 days (HL = 0.2569 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.565 (BCF = 3.671)
Log BAF Arnot-Gobas method (upper trophic) = 0.565 (BAF = 3.671)
log Kow used: 1.47 (estimated)
Volatilization from Water:
Henry LC: 8.89E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 900.1 hours (37.51 days)
Half-Life from Model Lake : 9934 hours (413.9 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.85 195 1000
Water 20.6 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.198 8.1e+003 0
Persistence Time: 1.1e+003 hr
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