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CAS Num: 055589-62-3
SMILES : O=C1C=C(OS(=O)(=O)N1K)C
CHEM : 1,2,3-Oxathiazin-4(3H)-one, 6-methyl-, 2,2-dioxide, potassium salt
MOL FOR: C4 H4 N1 O4 S1 K1
MOL WT : 201.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 565.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 243.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-010 (Modified Grain method)
Subcooled liquid VP: 5.68E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.58E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 6.487E-019 atm-m3/mole (6.573E-014 Pa-m3/mole)
VP: 2.45E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
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): 7.57E-008 Pa (5.68E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 39.6
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.5510 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.818 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):
0.999 (Junge-Pankow, Mackay avg)
not available (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 : 0.4036 L/kg (Kow method)
Log Koc: -0.394 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1188 days (HL = 0.007607 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8942)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8942)
log Kow used: -1.33 (estimated)
Volatilization from Water:
Henry LC: 6.49E-019 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.28E+015 hours (5.334E+013 days)
Half-Life from Model Lake : 1.397E+016 hours (5.819E+014 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 3.69e-008 4.57 1000
Water 34.5 360 1000
Soil 65.4 720 1000
Sediment 0.0693 3.24e+003 0
Persistence Time: 610 hr