CAS Number: 60628-96-8
SMILES : c1cn(cn1)C(c2ccccc2)c3ccc(cc3)c4ccccc4
CHEM   : Bifonazole
MOL FOR: C22 H18 N2 
MOL WT : 310.40
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  5.71
    Log Kow (Exper. database match) =  4.77
       Exper. Ref:  BIOBYTE (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  494.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.77E-008  (Modified Grain method)
    Subcooled liquid VP: 3.78E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 5.04E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.9008
       log Kow used: 4.77 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024895 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Imidazoles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.01E-008  atm-m3/mole  (4.06E-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:  2.643E-010 atm-m3/mole  (2.678E-005 Pa-m3/mole)
      VP:   5.83E-010 mm Hg (source: MPBPVP)
      WS:   0.901 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (exp database)
  Log Kaw used:  -5.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.9002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0814
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3168
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.413 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0295 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.967 (Junge-Pankow, Mackay avg)
      0.413 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.641E+006  L/kg (MCI method)
      Log Koc:  6.215       (MCI method)
      Koc    :  9161  L/kg (Kow method)
      Log Koc:  3.962       (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 v3.01):
   Log BCF from regression-based method = 2.814 (BCF = 652 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1770 days (HL = 1.503 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.753 (BCF = 566.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.756 (BAF = 570.2)
       log Kow used: 4.77 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+004  hours   (1072 days)
    Half-Life from Model Lake : 2.808E+005  hours   (1.17E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0612          5.13         1000       
   Water     2.31            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.2            8.1e+003     0          
     Persistence Time: 3.09e+003 hr