CAS Number: 824-39-5
SMILES : N(=O)(=O)c1c(O([Na]))cccc1
CHEM   : Phenol, 2-nitro-, sodium salt
MOL FOR: C6 H4 N1 O3 Na1 
MOL WT : 161.09
------------------------------ 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) =  -1.36
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  494.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.33E-008  (Modified Grain method)
    Subcooled liquid VP: 3.7E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 4.94E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.964e+005
       log Kow used: -1.36 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1095 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.94E-009  atm-m3/mole  (4.00E-004 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:  2.139E-016 atm-m3/mole  (2.167E-011 Pa-m3/mole)
      VP:   4E-010 mm Hg (source: MPBPVP)
      WS:   3.96E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -6.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.433
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.3620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2078
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3210
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 5.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  6.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  5.32E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6876 E-12 cm3/molecule-sec
      Half-Life =     3.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.968 (Junge-Pankow, Mackay avg)
      5.32E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  296.7  L/kg (MCI method)
      Log Koc:  2.472       (MCI method)
      Koc    :  3.621  L/kg (Kow method)
      Log Koc:  0.559       (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 = 0.848 (BCF = 7.048 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7840 days (HL = 0.1644 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.791 (BCF = 6.187)
   Log BAF Arnot-Gobas method (upper trophic) = 0.791 (BAF = 6.187)
       log Kow used: 1.79 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.886E+005  hours   (7859 days)
    Half-Life from Model Lake : 2.058E+006  hours   (8.573E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.747           95.5         1000       
   Water     18.6            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 691 hr