CAS Number: 133855-98-8
SMILES : c2ccc(c(c2)CL)C3OC3(Cn4cncn4)c1ccc(cc1)F
CHEM   : EPOXICONAZOLE
MOL FOR: C17 H13 CL1 F1 N3 O1 
MOL WT : 329.76
------------------------------ 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) =  3.47
    Log Kow (Exper. database match) =  3.44
       Exper. Ref:  TOMLIN,C (1994)
    Log Kow (Exper. database match) =  3.44
       Exper. Ref:  BIOBYTE STARLIST (2009)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  414.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.75E-005  (Modified Grain method)
    MP  (exp database):  136.2 deg C
    Subcooled liquid VP: 3.7E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000493 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  9.457
       log Kow used: 3.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.63 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.038 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Epoxides, mono
       Triazoles (Non-Fused)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.98E-010  atm-m3/mole  (4.03E-005 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:  1.289E-008 atm-m3/mole  (1.306E-003 Pa-m3/mole)
      VP:   2.81E-007 mm Hg (source: MPBPVP)
      WS:   9.46 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (exp database)
  Log Kaw used:  -7.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.229
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9331
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0544
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0529
 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):  0.000493 Pa (3.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00608 
       Octanol/air (Koa) model:  0.0416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.769 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7781 E-12 cm3/molecule-sec
      Half-Life =     1.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.254 (Junge-Pankow, Mackay avg)
      0.769 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.271E+004  L/kg (MCI method)
      Log Koc:  4.356       (MCI method)
      Koc    :  645.9  L/kg (Kow method)
      Log Koc:  2.810       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.354E+005  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  3.174E+004  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      51.191  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       3.640  minutes  [trans-isomer]
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.937 (BCF = 86.44 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6987 days (HL = 4.997 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.409 (BCF = 256.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.411 (BAF = 257.4)
       log Kow used: 3.44 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.671E+006  hours   (1.113E+005 days)
    Half-Life from Model Lake : 2.914E+007  hours   (1.214E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000672        29.2         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  8.96            3.89e+004    0          
     Persistence Time: 8.91e+003 hr