CAS Number: 92-93-3
SMILES : N(=O)(=O)c(ccc(c(cccc1)c1)c2)c2
CHEM   : 1,1'-Biphenyl, 4-nitro-
MOL FOR: C12 H9 N1 O2 
MOL WT : 199.21
------------------------------ 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) =  3.57
    Log Kow (Exper. database match) =  3.82
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  340.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00402  (Modified Grain method)
    MP  (exp database):  114 deg C
    BP  (exp database):  340 deg C
    Subcooled liquid VP: 0.000228 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0303 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  9.835
       log Kow used: 3.82 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.23 mg/L (25 deg C)
        Exper. Ref:  GANG,Y & XIAOBAI,XU (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1807 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.63E-006  atm-m3/mole  (1.65E-001 Pa-m3/mole)
   Group Method:   3.54E-006  atm-m3/mole  (3.58E-001 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:  8.022E-007 atm-m3/mole  (8.128E-002 Pa-m3/mole)
      VP:   3.01E-005 mm Hg (source: MPBPVP)
      WS:   9.84 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (exp database)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.996
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.3706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0059
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 7.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.00194 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9191 E-12 cm3/molecule-sec
      Half-Life =     3.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00569 (Junge-Pankow, Mackay avg)
      0.00194 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7966  L/kg (MCI method)
      Log Koc:  3.901       (MCI method)
      Koc    :  1808  L/kg (Kow method)
      Log Koc:  3.257       (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 = 2.187 (BCF = 154 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3666 days (HL = 2.326 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.608 (BCF = 405.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.609 (BAF = 406.7)
       log Kow used: 3.82 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      234.9  hours   (9.786 days)
    Half-Life from Model Lake :       2681  hours   (111.7 days)
 
 Removal In Wastewater Treatment:
    Total removal:              22.71  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.29  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            87.9         1000       
   Water     15.6            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  7.23            8.1e+003     0          
     Persistence Time: 1.19e+003 hr