CAS Num: 000083-66-9
SMILES : N(=O)(=O)c(c(c(N(=O)(=O))c(OC)c1C(C)(C)C)C)c1
CHEM   : Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-
MOL FOR: C12 H16 N2 O5 
MOL WT : 268.27
------------------------------ 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  367.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00175  (Modified Grain method)
    MP  (exp database):  85 deg C
    Subcooled liquid VP: 4.94E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00658 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.107
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.41E-008  atm-m3/mole  (1.43E-003 Pa-m3/mole)
   Group Method:   7.05E-007  atm-m3/mole  (7.15E-002 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:  2.195E-006 atm-m3/mole  (2.224E-001 Pa-m3/mole)
      VP:   1.31E-005 mm Hg (source: MPBPVP)
      WS:   2.11 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0124
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9221  (months      )
   Biowin4 (Primary Survey Model) :   3.0991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1470
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5338
 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):  0.00659 Pa (4.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.0063 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5022 E-12 cm3/molecule-sec
      Half-Life =     7.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0257 (Junge-Pankow, Mackay avg)
      0.335 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2691  L/kg (MCI method)
      Log Koc:  3.430       (MCI method)
      Koc    :  5318  L/kg (Kow method)
      Log Koc:  3.726       (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 = 2.416 (BCF = 260.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4460 days (HL = 0.3581 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.142 (BCF = 138.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.142 (BAF = 138.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1362  hours   (56.75 days)
    Half-Life from Model Lake : 1.499E+004  hours   (624.8 days)

 Removal In Wastewater Treatment:
    Total removal:              38.39  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.946           171          1000       
   Water     12.3            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  2.35            1.3e+004     0          
     Persistence Time: 1.92e+003 hr