CAS Number: 65277-42-1
SMILES : CC(=O)N(C1)CCN(C1)c(c2)ccc(c2)OCC(CO3)OC3(Cn4cncc4)c5c(CL)cc(CL)cc5
CHEM   : Piperazine, 1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imid
         azol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]
MOL FOR: C26 H28 CL2 N4 O4 
MOL WT : 531.44
------------------------------ EPI SUMMARY (v4.10) --------------------------
    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) =  4.45
    Log Kow (Exper. database match) =  4.35
       Exper. Ref:  SANGSTER (1993)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  669.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.55E-012  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 1.08E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 1.44E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.08663
       log Kow used: 4.35 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3024 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Imidazoles
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.59E-020  atm-m3/mole  (5.66E-015 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:  5.174E-013 atm-m3/mole  (5.243E-008 Pa-m3/mole)
      VP:   6.41E-014 mm Hg (source: MPBPVP)
      WS:   0.0866 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (exp database)
  Log Kaw used:  -17.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.991
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6122
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0150  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5719  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2565
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8244
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 21.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  2.4E+009 
   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 = 236.0391 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   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    :  1.814E+004  L/kg (MCI method)
      Log Koc:  4.259       (MCI method)
      Koc    :  3103  L/kg (Kow method)
      Log Koc:  3.492       (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 = 2.537 (BCF = 344.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0040 days (HL = 0.9908 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.549 (BCF = 354.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.550 (BAF = 354.6)
       log Kow used: 4.35 (expkow database)
 
 Volatilization from Water:
    Henry LC:  5.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+016  hours   (1.006E+015 days)
    Half-Life from Model Lake : 2.634E+017  hours   (1.098E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       2.8e-009        1.09         1000       
   Water     3.41            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.37            3.89e+004    0          
     Persistence Time: 8.78e+003 hr