CAS Number: 6125-24-2
SMILES : c1ccccc1CCN(=O)(=O)
CHEM   : b-Nitroethyl benzene
MOL FOR: C8 H9 N1 O2 
MOL WT : 151.17
------------------------------ 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) =  2.16
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  244.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0272  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -23 deg C
    BP  (exp database):  250 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  511.3
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.84 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.51E-006  atm-m3/mole  (4.57E-001 Pa-m3/mole)
   Group Method:   1.14E-006  atm-m3/mole  (1.16E-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:  1.058E-005 atm-m3/mole  (1.072E+000 Pa-m3/mole)
      VP:   0.0272 mm Hg (source: MPBPVP)
      WS:   511 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -3.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.814
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.2824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  3.55 Pa (0.0266 mm Hg)
  Log Koa (Koawin est  ): 5.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-007 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-005 
       Mackay model           :  6.77E-005 
       Octanol/air (Koa) model:  1.28E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1058 E-12 cm3/molecule-sec
      Half-Life =     2.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.91E-005 (Junge-Pankow, Mackay avg)
      1.28E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  736.9  L/kg (MCI method)
      Log Koc:  2.867       (MCI method)
      Koc    :  197.1  L/kg (Kow method)
      Log Koc:  2.295       (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 = 1.039 (BCF = 10.95 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1187 days (HL = 0.07608 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.922 (BCF = 8.353)
   Log BAF Arnot-Gobas method (upper trophic) = 0.922 (BAF = 8.353)
       log Kow used: 2.08 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      632.7  hours   (26.36 days)
    Half-Life from Model Lake :       7005  hours   (291.9 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            50.3         1000       
   Water     23.5            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.64            3.24e+003    0          
     Persistence Time: 502 hr