CAS Number: 112410-23-8
SMILES : c1cc(CC)ccc1C(=O)NN(C(C)(C)C)C(=O)c2cc(C)cc(C)c2
CHEM   : Tebufenozide
MOL FOR: C22 H28 N2 O2 
MOL WT : 352.48
------------------------------ 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) =  4.62
    Log Kow (Exper. database match) =  4.25
       Exper. Ref:  TOMLIN,C (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  527.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.37E-008  (Modified Grain method)
    MP  (exp database):  191 deg C
    VP  (exp database):  2.25E-08 mm Hg (3.00E-006 Pa) at 25 deg C
    Subcooled liquid VP: 9.86E-007 mm Hg (25 deg C, exp database VP )
                       : 0.000131 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.405
       log Kow used: 4.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.83 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.638 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Hydrazines
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.62E-011  atm-m3/mole  (8.74E-006 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 1.26E-08  atm-m3/mole  (1.28E-003 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:  3.400E-011 atm-m3/mole  (3.445E-006 Pa-m3/mole)
      VP:   1.03E-010 mm Hg (source: MPBPVP)
      WS:   1.41 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (exp database)
  Log Kaw used:  -6.288  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.538
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5598
   Biowin2 (Non-Linear Model)     :   0.1204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9836  (months      )
   Biowin4 (Primary Survey Model) :   2.9802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5555
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3498
 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):  0.000131 Pa (9.86E-007 mm Hg)
  Log Koa (Koawin est  ): 10.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.00847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.404 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3930 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.549 (Junge-Pankow, Mackay avg)
      0.404 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3104  L/kg (MCI method)
      Log Koc:  3.492       (MCI method)
      Koc    :  624.5  L/kg (Kow method)
      Log Koc:  2.796       (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 = 2.471 (BCF = 295.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5798 days (HL = 3.8 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.929 (BCF = 848.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.934 (BAF = 859.4)
       log Kow used: 4.25 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.724E+004  hours   (3635 days)
    Half-Life from Model Lake : 9.519E+005  hours   (3.966E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.132           7.92         1000       
   Water     11.9            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  2.64            1.3e+004     0          
     Persistence Time: 1.95e+003 hr