CAS Number: 615-22-5
SMILES : n(c(c(s1)ccc2)c2)c1SC
CHEM   : Benzothiazole, 2-(methylthio)-
MOL FOR: C8 H7 N1 S2 
MOL WT : 181.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.22
    Log Kow (Exper. database match) =  3.15
       Exper. Ref:  PLATFORD,RF (1983)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  310.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000768  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.102  (Modified Grain method)
    MP  (exp database):  44 deg C
    Subcooled liquid VP: 0.00114 mm Hg (25 deg C, Mod-Grain method)
                       : 0.153 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  110.8
       log Kow used: 3.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  125 mg/L (24 deg C)
        Exper. Ref:  BROWNLEE,BG ET AL. (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.52 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.09E-008  atm-m3/mole  (1.10E-003 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:  1.653E-006 atm-m3/mole  (1.675E-001 Pa-m3/mole)
      VP:   0.000768 mm Hg (source: MPBPVP)
      WS:   111 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (exp database)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.501
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6612
   Biowin2 (Non-Linear Model)     :   0.6070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2061
   Biowin6 (MITI Non-Linear Model):   0.0991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 9.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  0.000778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0586 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1900 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00114 (Junge-Pankow, Mackay avg)
      0.0586 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2593  L/kg (MCI method)
      Log Koc:  3.414       (MCI method)
      Koc    :  541.4  L/kg (Kow method)
      Log Koc:  2.733       (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 = 1.745 (BCF = 55.64 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7418 days (HL = 0.1812 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.697 (BCF = 49.77)
   Log BAF Arnot-Gobas method (upper trophic) = 1.697 (BAF = 49.77)
       log Kow used: 3.15 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.232E+004  hours   (3013 days)
    Half-Life from Model Lake : 7.891E+005  hours   (3.288E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.137           5.56         1000       
   Water     18              360          1000       
   Soil      80.3            720          1000       
   Sediment  1.5             3.24e+003    0          
     Persistence Time: 672 hr