CAS Number: 112281-77-3
SMILES : CLc1cc(CL)ccc1C(Cn2ncnc2)COC(F)(F)C(F)F
CHEM   : Tetraconazole
MOL FOR: C13 H11 CL2 F4 N3 O1 
MOL WT : 372.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  4.25
    Log Kow (Exper. database match) =  3.56
       Exper. Ref:  TOMLIN,C (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  358.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.011  (Modified Grain method)
    MP  (exp database):  6 deg C
    VP  (exp database):  1.35E-06 mm Hg (1.80E-004 Pa) at 20 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.142
       log Kow used: 3.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  156 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8416 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Halo Ethers 
       Triazoles (Non-Fused)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.20E-007  atm-m3/mole  (6.28E-002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 4.24E-09  atm-m3/mole  (4.30E-004 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:  9.718E-006 atm-m3/mole  (9.847E-001 Pa-m3/mole)
      VP:   8.22E-005 mm Hg (source: MPBPVP)
      WS:   4.14 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (exp database)
  Log Kaw used:  -6.761  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.321
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2711
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6679  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7484  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2323
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.00514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.291 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9917 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.474 (Junge-Pankow, Mackay avg)
      0.291 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.412E+004  L/kg (MCI method)
      Log Koc:  4.150       (MCI method)
      Koc    :  752.6  L/kg (Kow method)
      Log Koc:  2.877       (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 = 2.016 (BCF = 103.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.9392 days (HL = 8.694 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.562 (BCF = 364.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.576 (BAF = 376.6)
       log Kow used: 3.56 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.24E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.664E+005  hours   (1.11E+004 days)
    Half-Life from Model Lake : 2.906E+006  hours   (1.211E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00641         23.4         1000       
   Water     3.61            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.03            3.89e+004    0          
     Persistence Time: 8.39e+003 hr