CAS Number: 90648-73-0
SMILES : c1cc(c(cc1N)N(=O)(=O))NCCCO
CHEM   : 
MOL FOR: C9 H13 N3 O3 
MOL WT : 211.22
------------------------------ 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) =  0.07
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  384.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.63E-006  (Modified Grain method)
    Subcooled liquid VP: 5.18E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 6.91E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.342e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12642 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Anilines (Unhindered)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.22E-015  atm-m3/mole  (8.33E-010 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:  2.262E-013 atm-m3/mole  (2.292E-008 Pa-m3/mole)
      VP:   2.72E-008 mm Hg (source: MPBPVP)
      WS:   3.34E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -12.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.544
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0332
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0852
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0092
 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):  6.91E-005 Pa (5.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.986 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6679 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.694 (Junge-Pankow, Mackay avg)
      0.986 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  18.24  L/kg (MCI method)
      Log Koc:  1.261       (MCI method)
      Koc    :  5.087  L/kg (Kow method)
      Log Koc:  0.706       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.2748 days (HL = 0.005312 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9156)
   Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9156)
       log Kow used: 0.07 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+011  hours   (4.313E+009 days)
    Half-Life from Model Lake : 1.129E+012  hours   (4.705E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.59e-007       8.11         1000       
   Water     30              900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr