CAS Num: 000095-16-9
SMILES : c1ccc2ncsc2c1
CHEM   : Benzothiazole
MOL FOR: C7 H5 N1 S1 
MOL WT : 135.18
------------------------------ 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) =  2.17
    Log Kow (Exper. database match) =  2.01
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  248.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0742  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  9.89  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2 deg C
    BP  (exp database):  231 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1684
       log Kow used: 2.01 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4300 mg/L (25 deg C)
        Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  746.66 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.74E-007  atm-m3/mole  (3.79E-002 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:  7.837E-006 atm-m3/mole  (7.941E-001 Pa-m3/mole)
      VP:   0.0742 mm Hg (source: MPBPVP)
      WS:   1.68E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (exp database)
  Log Kaw used:  -4.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.3151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  9.35 Pa (0.0701 mm Hg)
  Log Koa (Koawin est  ): 6.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0000 E-12 cm3/molecule-sec
      Half-Life =     1.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.86E-005 (Junge-Pankow, Mackay avg)
      0.000132 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  847.4  L/kg (MCI method)
      Log Koc:  2.928       (MCI method)
      Koc    :  55.47  L/kg (Kow method)
      Log Koc:  1.744       (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 = 0.993 (BCF = 9.845 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9527 days (HL = 0.1115 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.950 (BCF = 8.907)
   Log BAF Arnot-Gobas method (upper trophic) = 0.950 (BAF = 8.907)
       log Kow used: 2.01 (expkow database)

 Volatilization from Water:
    Henry LC:  3.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1821  hours   (75.89 days)
    Half-Life from Model Lake : 1.997E+004  hours   (831.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            36.7         1000       
   Water     22.3            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.683           3.24e+003    0          
     Persistence Time: 533 hr