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CAS Number: 58-93-5
SMILES : O=S(=O)(N)c(c(cc(NCNS1(=O)=O)c12)CL)c2
CHEM : 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-, 1,1-d
ioxide
MOL FOR: C7 H8 CL1 N3 O4 S2
MOL WT : 297.73
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.10
Log Kow (Exper. database match) = -0.07
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.38E-008 (Modified Grain method)
MP (exp database): 274 deg C
Subcooled liquid VP: 9.87E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1292
log Kow used: -0.07 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 722 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1178e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.39E-012 atm-m3/mole (4.45E-007 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: 5.397E-014 atm-m3/mole (5.469E-009 Pa-m3/mole)
VP: 1.78E-010 mm Hg (source: MPBPVP)
WS: 1.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.07 (exp database)
Log Kaw used: -9.746 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.676
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1896
Biowin2 (Non-Linear Model) : 0.0058
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1997 (months )
Biowin4 (Primary Survey Model) : 3.1445 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2890
Biowin6 (MITI Non-Linear Model): 0.0009
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1549
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): 1.32E-005 Pa (9.87E-008 mm Hg)
Log Koa (Koawin est ): 9.676
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.228
Octanol/air (Koa) model: 0.00116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.892
Mackay model : 0.948
Octanol/air (Koa) model: 0.0852
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.1533 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.562 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.92 (Junge-Pankow, Mackay avg)
0.0852 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.97 L/kg (MCI method)
Log Koc: 1.078 (MCI method)
Koc : 13.93 L/kg (Kow method)
Log Koc: 1.144 (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) = -1.5344 days (HL = 0.02922 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9419)
Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9419)
log Kow used: -0.07 (expkow database)
Volatilization from Water:
Henry LC: 4.39E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.301E+008 hours (9.588E+006 days)
Half-Life from Model Lake : 2.51E+009 hours (1.046E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00357 3.12 1000
Water 35.5 1.44e+003 1000
Soil 64.4 2.88e+003 1000
Sediment 0.0895 1.3e+004 0
Persistence Time: 1.45e+003 hr