CAS Number: 67747-09-5
SMILES : CLc1cc(CL)cc(CL)c1OCCN(CCC)C(=O)n2cncc2
CHEM   : Prochloraz
MOL FOR: C15 H16 CL3 N3 O2 
MOL WT : 376.67
------------------------------ 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) =  4.13
    Log Kow (Exper. database match) =  4.10
       Exper. Ref:  BAKER,EA ET AL. (1992)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  501.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.13E-006  (Modified Grain method)
    MP  (exp database):  48 deg C
    BP  (exp database):  209 @ 0.2 mm Hg deg C
    VP  (exp database):  1.13E-06 mm Hg (1.51E-004 Pa) at 25 deg C
    Subcooled liquid VP: 1.91E-006 mm Hg (25 deg C, exp database VP )
                       : 0.000254 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.344
       log Kow used: 4.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  34 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9781 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Imidazoles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.58E-012  atm-m3/mole  (7.68E-007 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 1.64E-08  atm-m3/mole  (1.66E-003 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:  5.900E-009 atm-m3/mole  (5.978E-004 Pa-m3/mole)
      VP:   1.6E-008 mm Hg (source: MPBPVP)
      WS:   1.34 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (exp database)
  Log Kaw used:  -6.174  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.274
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1529
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0445
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6455
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.00461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.27 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0241 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.392 (Junge-Pankow, Mackay avg)
      0.27 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2425  L/kg (MCI method)
      Log Koc:  3.385       (MCI method)
      Koc    :  3302  L/kg (Kow method)
      Log Koc:  3.519       (Kow method)
       Experimental Log Koc:  3.25  (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 = 2.372 (BCF = 235.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.8501 days (HL = 70.81 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.092 (BCF = 1237)
   Log BAF Arnot-Gobas method (upper trophic) = 3.290 (BAF = 1949)
       log Kow used: 4.10 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.64E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.929E+004  hours   (2887 days)
    Half-Life from Model Lake :  7.56E+005  hours   (3.15E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0193          3.29         1000       
   Water     5.77            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  1.34            3.89e+004    0          
     Persistence Time: 5.42e+003 hr