CAS Number: 55219-65-3
SMILES : c1cc(CL)ccc1OC(n2ncnc2)C(O)C(C)(C)C
CHEM   : Triadimenol
MOL FOR: C14 H18 CL1 N3 O2 
MOL WT : 295.77
------------------------------ 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) =  2.95
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  BAKER,EA ET AL. (1992)
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  TOMLIN,C (1997)
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  TOMLIN,C (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  386.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.37E-006  (Modified Grain method)
    MP  (exp database):  138.2 deg C
    VP  (exp database):  4.50E-09 mm Hg (6.00E-007 Pa) at 20 deg C
    Subcooled liquid VP: 5.93E-008 mm Hg (20 deg C, exp database VP )
                       : 7.9E-006 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  98.5
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  120 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)
     Water Sol (Exper. database match) =  33 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
     Water Sol (Exper. database match) =  62 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1991.2 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Triazoles (Non-Fused)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.58E-011  atm-m3/mole  (1.60E-006 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 1.28E-12  atm-m3/mole  (1.30E-007 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:  1.296E-010 atm-m3/mole  (1.313E-005 Pa-m3/mole)
      VP:   3.28E-008 mm Hg (source: MPBPVP)
      WS:   98.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -10.281  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5310
   Biowin2 (Non-Linear Model)     :   0.1731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.3088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2116
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7326
 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):  7.91E-006 Pa (5.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.998 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8488 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.95 (Junge-Pankow, Mackay avg)
      0.998 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  193.2  L/kg (MCI method)
      Log Koc:  2.286       (MCI method)
      Koc    :  221.9  L/kg (Kow method)
      Log Koc:  2.346       (Kow method)
       Experimental Log Koc:  2.7  (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 = 1.444 (BCF = 27.77 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4455 days (HL = 2.789 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.063 (BCF = 115.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.063 (BAF = 115.7)
       log Kow used: 3.08 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.866E+008  hours   (3.278E+007 days)
    Half-Life from Model Lake : 8.582E+009  hours   (3.576E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       1.75e-005       8.06         1000       
   Water     12.9            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.156           1.3e+004     0          
     Persistence Time: 2.5e+003 hr