CAS Number: 1115-11-3
SMILES : O=CC(=CC)C
CHEM   : 2-BUTENAL, 2-METHYL-
MOL FOR: C5 H8 O1 
MOL WT : 84.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  1.15
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  109.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.9  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.38E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  117 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.342e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81031 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.79E-005  atm-m3/mole  (8.90E+000 Pa-m3/mole)
   Group Method:   1.20E-004  atm-m3/mole  (1.21E+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:  1.476E-004 atm-m3/mole  (1.496E+001 Pa-m3/mole)
      VP:   17.9 mm Hg (source: MPBPVP)
      WS:   1.34E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -2.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.594
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8803
   Biowin6 (MITI Non-Linear Model):   0.9483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7260
 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):  2.23E+003 Pa (16.7 mm Hg)
  Log Koa (Koawin est  ): 3.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-009 
       Octanol/air (Koa) model:  9.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-008 
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  7.71E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6960 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi):
      7.82E-008 (Junge-Pankow, Mackay avg)
      7.71E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.877  L/kg (MCI method)
      Log Koc:  0.459       (MCI method)
      Koc    :  21.47  L/kg (Kow method)
      Log Koc:  1.332       (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 v3.00):
   Log BCF from regression-based method = 0.425 (BCF = 2.66 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5642 days (HL = 0.2728 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.353 (BCF = 2.256)
   Log BAF Arnot-Gobas method (upper trophic) = 0.353 (BAF = 2.256)
       log Kow used: 1.15 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.411  hours
    Half-Life from Model Lake :      135.9  hours   (5.664 days)
 
 Removal In Wastewater Treatment:
    Total removal:               7.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                5.73  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            4.45         1000       
   Water     49.4            360          1000       
   Soil      49              720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 220 hr