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CAS Num: 000081-07-2
SMILES : O=C(NS(=O)(=O)c1cccc2)c12
CHEM : 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide
MOL FOR: C7 H5 N1 O3 S1
MOL WT : 183.18
------------------------------ 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) = 0.45
Log Kow (Exper. database match) = 0.91
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 388.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37E-005 (Modified Grain method)
MP (exp database): 228 dec deg C
Subcooled liquid VP: 1.56E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00208 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 789.2
log Kow used: 0.91 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4000 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1696.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiazolones (Iso-)
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-009 atm-m3/mole (1.25E-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: 3.146E-011 atm-m3/mole (3.187E-006 Pa-m3/mole)
VP: 1.03E-007 mm Hg (source: MPBPVP)
WS: 789 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.91 (exp database)
Log Kaw used: -7.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.209
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6603
Biowin2 (Non-Linear Model) : 0.6005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7944 (weeks )
Biowin4 (Primary Survey Model) : 3.5834 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2000
Biowin6 (MITI Non-Linear Model): 0.0926
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 0.00208 Pa (1.56E-005 mm Hg)
Log Koa (Koawin est ): 8.209
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00144
Octanol/air (Koa) model: 3.97E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0495
Mackay model : 0.103
Octanol/air (Koa) model: 0.00317
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8800 E-12 cm3/molecule-sec
Half-Life = 1.819 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.828 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0765 (Junge-Pankow, Mackay avg)
0.00317 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 22.94 L/kg (Kow method)
Log Koc: 1.361 (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) = -0.5918 days (HL = 0.256 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.225 (BCF = 1.679)
Log BAF Arnot-Gobas method (upper trophic) = 0.225 (BAF = 1.679)
log Kow used: 0.91 (expkow database)
Volatilization from Water:
Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.442E+005 hours (2.684E+004 days)
Half-Life from Model Lake : 7.028E+006 hours (2.928E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.0362 43.7 1000
Water 30.6 360 1000
Soil 69.3 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 636 hr