CAS Number: 945526-43-2
SMILES : CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)n3ccnc3
CHEM   : 
MOL FOR: C19 H21 N3 O2 S1 
MOL WT : 355.46
------------------------------ 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) =  4.37
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  537.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 4.08E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.062
       log Kow used: 4.37 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34046 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Imidazoles
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.52E-012  atm-m3/mole  (1.54E-007 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:  8.412E-012 atm-m3/mole  (8.523E-007 Pa-m3/mole)
      VP:   1.91E-011 mm Hg (source: MPBPVP)
      WS:   1.06 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.577
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3944
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2015  (months      )
   Biowin4 (Primary Survey Model) :   3.1815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1861
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7866
 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):  4.08E-007 Pa (3.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35 
       Octanol/air (Koa) model:  92.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8950 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.997 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.045E+004  L/kg (MCI method)
      Log Koc:  4.311       (MCI method)
      Koc    :  7595  L/kg (Kow method)
      Log Koc:  3.881       (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 = 2.551 (BCF = 355.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.4065 days (HL = 25.5 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.282 (BCF = 1912)
   Log BAF Arnot-Gobas method (upper trophic) = 3.416 (BAF = 2608)
       log Kow used: 4.37 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.262E+008  hours   (3.026E+007 days)
    Half-Life from Model Lake : 7.922E+009  hours   (3.301E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00274         3.78         1000       
   Water     7.29            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.15e+003 hr