CAS Num: 006381-61-9
SMILES : c12S(=O)(=O)NC(=O)c1cccc2
CHEM   : 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, ammonium salt
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