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CAS Number: 33665-90-6
SMILES : O1S(=O)(=O)NC(=O)C=C1C
CHEM :
MOL FOR: C4 H5 N1 O4 S1
MOL WT : 163.15
------------------------------ 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) = -1.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 136.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.03E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0012 (Modified Grain method)
MP (exp database): 123.25 deg C
Subcooled liquid VP: 8.58E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0114 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.102e+005
log Kow used: -1.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.63E-009 atm-m3/mole (9.76E-004 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: 2.130E-012 atm-m3/mole (2.158E-007 Pa-m3/mole)
VP: 9.03E-006 mm Hg (source: MPBPVP)
WS: 9.1E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.33 (KowWin est)
Log Kaw used: -6.405 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.075
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6699
Biowin2 (Non-Linear Model) : 0.6664
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8386 (weeks )
Biowin4 (Primary Survey Model) : 3.6124 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2334
Biowin6 (MITI Non-Linear Model): 0.1056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6830
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): 0.0114 Pa (8.58E-005 mm Hg)
Log Koa (Koawin est ): 5.075
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000262
Octanol/air (Koa) model: 2.92E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00938
Mackay model : 0.0205
Octanol/air (Koa) model: 2.33E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.0510 E-12 cm3/molecule-sec
Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.560 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.015 (Junge-Pankow, Mackay avg)
2.33E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.142 L/kg (MCI method)
Log Koc: 0.617 (MCI method)
Koc : 2.224 L/kg (Kow method)
Log Koc: 0.347 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0211 days (HL = 0.009525 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)
log Kow used: -1.33 (estimated)
Volatilization from Water:
Henry LC: 9.63E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.766E+004 hours (3236 days)
Half-Life from Model Lake : 8.473E+005 hours (3.53E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.165 5.5 1000
Water 36.7 360 1000
Soil 63.1 720 1000
Sediment 0.0735 3.24e+003 0
Persistence Time: 525 hr