CAS Number: 463-15-0
SMILES : C(=CC(=O)O)C#CC#CC(#N)
CHEM   : 
MOL FOR: C8 H3 N1 O2 
MOL WT : 145.12
------------------------------ 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) =  0.45
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  332.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00385  (Modified Grain method)
    Subcooled liquid VP: 0.000344 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0458 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.421e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47793 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.25E-011  atm-m3/mole  (7.34E-006 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:  1.248E-010 atm-m3/mole  (1.265E-005 Pa-m3/mole)
      VP:   2.89E-005 mm Hg (source: MPBPVP)
      WS:   4.42E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -8.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.978
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0581
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5456
   Biowin6 (MITI Non-Linear Model):   0.4407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8758
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0459 Pa (0.000344 mm Hg)
  Log Koa (Koawin est  ): 8.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-005 
       Octanol/air (Koa) model:  0.000233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00521 
       Octanol/air (Koa) model:  0.0183 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6330 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.0910 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.083 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.090650 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.178150 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.642 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.433 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.00378 (Junge-Pankow, Mackay avg)
      0.0183 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  11.34  L/kg (MCI method)
      Log Koc:  1.055       (MCI method)
      Koc    :  6.263  L/kg (Kow method)
      Log Koc:  0.797       (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) = -1.0382 days (HL = 0.09159 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.053 (BCF = 1.129)
   Log BAF Arnot-Gobas method (upper trophic) = 0.053 (BAF = 1.129)
       log Kow used: 0.45 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.728E+006  hours   (4.053E+005 days)
    Half-Life from Model Lake : 1.061E+008  hours   (4.422E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00153         4.11         1000       
   Water     29.9            360          1000       
   Soil      70              720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 645 hr