CAS Number: 148-79-8
SMILES : c2ccc1nc(nc1c2)c3cscn3
CHEM   : Thiabendazole
MOL FOR: C10 H7 N3 S1 
MOL WT : 201.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  2.00
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  NIELSEN,LS ET AL. (1992)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  443.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.3E-008  (Modified Grain method)
    MP  (exp database):  300 deg C
    VP  (exp database):  4.00E-09 mm Hg (5.33E-007 Pa) at 25 deg C
    Subcooled liquid VP: 2.1E-006 mm Hg (25 deg C, exp database VP )
                       : 0.00028 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  335.2
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.11 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Imidazoles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.00E-011  atm-m3/mole  (2.03E-006 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.12E-11  atm-m3/mole  (2.15E-006 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.922E-013 atm-m3/mole  (4.987E-008 Pa-m3/mole)
      VP:   6.23E-010 mm Hg (source: MPBPVP)
      WS:   335 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -9.062  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.532
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6517
   Biowin2 (Non-Linear Model)     :   0.5377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1627
   Biowin6 (MITI Non-Linear Model):   0.0715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.0836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.87 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.9728 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.37 (Junge-Pankow, Mackay avg)
      0.87 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4144  L/kg (MCI method)
      Log Koc:  3.617       (MCI method)
      Koc    :  489.5  L/kg (Kow method)
      Log Koc:  2.690       (Kow method)
       Experimental Log Koc:  3.24  (database)
 
 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 = 1.297 (BCF = 19.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7144 days (HL = 0.193 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.338 (BCF = 21.76)
   Log BAF Arnot-Gobas method (upper trophic) = 1.338 (BAF = 21.76)
       log Kow used: 2.47 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.918E+007  hours   (1.632E+006 days)
    Half-Life from Model Lake : 4.274E+008  hours   (1.781E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0146          3.95         1000       
   Water     16              360          1000       
   Soil      82              720          1000       
   Sediment  2.05            3.24e+003    0          
     Persistence Time: 777 hr