CAS Number: 84625-61-6
SMILES : O=C1N(c4ccc(cc4)N2CCN(c5ccc(cc5)OCC6(COC(O6)(Cn7ncnc7)c3c(cc(cc3)CL)C
         L))CC2)C=NN1C(CC)C
CHEM   : Itraconazole
MOL FOR: C35 H38 CL2 N8 O4 
MOL WT : 705.65
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  6.16
    Log Kow (Exper. database match) =  5.66
       Exper. Ref:  HTTP://WWW.RXLIST.COM
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  814.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.47E-018  (Modified Grain method)
    Subcooled liquid VP: 1.33E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 1.78E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0004719
       log Kow used: 5.66 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5464e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Hydrazines
       Triazoles (Non-Fused)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.26E-022  atm-m3/mole  (1.28E-017 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:  5.116E-017 atm-m3/mole  (5.183E-012 Pa-m3/mole)
      VP:   2.6E-020 mm Hg (source: MPBPVP)
      WS:   0.000472 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (exp database)
  Log Kaw used:  -20.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.948
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1105
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4294  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.8272  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9499
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.7977
 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):  1.77E-014 Pa (1.33E-016 mm Hg)
  Log Koa (Koawin est  ): 25.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+008 
       Octanol/air (Koa) model:  2.18E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.3136 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.897 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.153E+006  L/kg (MCI method)
      Log Koc:  6.062       (MCI method)
      Koc    :  6596  L/kg (Kow method)
      Log Koc:  3.819       (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 = 3.401 (BCF = 2520 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7061 days (HL = 0.1967 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.888 (BCF = 77.22)
   Log BAF Arnot-Gobas method (upper trophic) = 1.888 (BAF = 77.3)
       log Kow used: 5.66 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.26E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+019  hours   (5.143E+017 days)
    Half-Life from Model Lake : 1.347E+020  hours   (5.611E+018 days)
 
 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       2.56e-006       0.897        1000       
   Water     0.805           4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  43.7            3.89e+004    0          
     Persistence Time: 1.42e+004 hr