CAS Number: 1031756-98-5
SMILES : CC(C1CC1)NC(=O)c2cc(cc(c2NC(=O)c3cc(nn3c4c(cccn4)CL)Br)Br)CL
CHEM   : 
MOL FOR: C21 H17 Br2 CL2 N5 O2 
MOL WT : 602.12
------------------------------ 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) =  6.02
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  730.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.54E-015  (Modified Grain method)
    Subcooled liquid VP: 2.47E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 3.29E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.001115
       log Kow used: 6.02 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63387 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Amides 
       Halopyrdines 
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.80E-022  atm-m3/mole  (6.89E-017 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:  8.171E-015 atm-m3/mole  (8.280E-010 Pa-m3/mole)
      VP:   1.15E-017 mm Hg (source: MPBPVP)
      WS:   0.00112 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -19.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.576
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1411
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7335  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4625
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4817
 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):  3.29E-012 Pa (2.47E-014 mm Hg)
  Log Koa (Koawin est  ): 25.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+005 
       Octanol/air (Koa) model:  9.25E+012 
   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 =  25.4858 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.036 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    :  4959  L/kg (MCI method)
      Log Koc:  3.695       (MCI method)
      Koc    :  2.127E+004  L/kg (Kow method)
      Log Koc:  4.328       (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 = 3.642 (BCF = 4386 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3441 days (HL = 0.4528 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.198 (BCF = 157.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.202 (BAF = 159.4)
       log Kow used: 6.02 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.8E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+018  hours   (8.803E+016 days)
    Half-Life from Model Lake : 2.305E+019  hours   (9.603E+017 days)
 
 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       1.06e-007       10.1         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.02            3.89e+004    0          
     Persistence Time: 8.18e+003 hr