CAS Num: 000081-14-1
SMILES : O=C(c(c(c(N(=O)(=O))c(c1N(=O)(=O))C(C)(C)C)C)c1C)C
CHEM   : Ethanone, 1- 4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl -
MOL FOR: C14 H18 N2 O5 
MOL WT : 294.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.31
    Log Kow (Exper. database match) =  4.60
       Exper. Ref:  SIMONICH,SL ET AL. (2000)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  401.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.78E-005  (Modified Grain method)
    MP  (exp database):  135.5 deg C
    VP  (exp database):  4.00E-05 mm Hg (5.33E-003 Pa) at 0 deg C
    Subcooled liquid VP: 7.54E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00101 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6365
       log Kow used: 4.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9 mg/L ( deg C)
        Exper. Ref:  SIMONICH,SL ET AL. (2000)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8966 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Dinitrobenzenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.80E-010  atm-m3/mole  (4.87E-005 Pa-m3/mole)
   Group Method:   1.90E-009  atm-m3/mole  (1.92E-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:  3.553E-007 atm-m3/mole  (3.600E-002 Pa-m3/mole)
      VP:   5.84E-007 mm Hg (source: MPBPVP)
      WS:   0.636 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (exp database)
  Log Kaw used:  -7.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0704
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8253  (months      )
   Biowin4 (Primary Survey Model) :   2.8936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2687
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3800
 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):  0.00101 Pa (7.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0973 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2927 E-12 cm3/molecule-sec
      Half-Life =     8.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.145 (Junge-Pankow, Mackay avg)
      0.976 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2495  L/kg (MCI method)
      Log Koc:  3.397       (MCI method)
      Koc    :  1.268E+004  L/kg (Kow method)
      Log Koc:  4.103       (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 v3.00):
   Log BCF from regression-based method = 2.117 (BCF = 130.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6655 days (HL = 0.216 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.955 (BCF = 90.15)
   Log BAF Arnot-Gobas method (upper trophic) = 1.955 (BAF = 90.16)
       log Kow used: 4.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.286E+005  hours   (2.203E+004 days)
    Half-Life from Model Lake : 5.767E+006  hours   (2.403E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.00953         199          1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.87e+003 hr