2-Nitroaniline

Data supplied by datasources and users.

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.02
    Log Kow (Exper. database match) =  1.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00167  (Modified Grain method)
    MP  (exp database):  71.2 deg C
    BP  (exp database):  284 deg C
    VP  (exp database):  2.77E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00793 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2243
       log Kow used: 1.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1470 mg/L (30 deg C)
        Exper. Ref:  GROSS,PM ET AL. (1933)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1865.9 mg/L
    Wat Sol (Exper. database match) =  1470.00
       Exper. Ref:  GROSS,PM ET AL. (1933)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-007  atm-m3/mole
   Group Method:   1.81E-008  atm-m3/mole
   Exper Database: 5.90E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (exp database)
  Log Kaw used:  -5.618  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1430
   Biowin2 (Non-Linear Model)     :   0.0333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0112
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0375
 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):  1.06 Pa (0.00793 mm Hg)
  Log Koa (Koawin est  ): 7.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-006 
       Octanol/air (Koa) model:  7.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.000577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4536 E-12 cm3/molecule-sec
      Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.72
      Log Koc:  1.722 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.725 (BCF = 5.303)
       log Kow used: 1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  5.9E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.166E+004  hours   (486 days)
    Half-Life from Model Lake : 1.273E+005  hours   (5306 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.376           19.1         1000       
   Water     29              900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.0954          8.1e+003     0          
     Persistence Time: 1.04e+003 hr