CAS Number: 21944-83-2
SMILES : CCC=CCC=CCC=O
CHEM   : 
MOL FOR: C9 H14 O1 
MOL WT : 138.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  2.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  208.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.233  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  31.1  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  318.8
       log Kow used: 2.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1274.4 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 :   3.81E-004  atm-m3/mole  (3.86E+001 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:  1.329E-004 atm-m3/mole  (1.347E+001 Pa-m3/mole)
      VP:   0.233 mm Hg (source: MPBPVP)
      WS:   319 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -1.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.648
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0748
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2144  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8858
   Biowin6 (MITI Non-Linear Model):   0.9371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 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):  28.7 Pa (0.215 mm Hg)
  Log Koa (Koawin est  ): 4.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  1.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-006 
       Mackay model           :  8.37E-006 
       Octanol/air (Koa) model:  8.73E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2957 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.4957 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      6.08E-006 (Junge-Pankow, Mackay avg)
      8.73E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  36.05  L/kg (MCI method)
      Log Koc:  1.557       (MCI method)
      Koc    :  184.8  L/kg (Kow method)
      Log Koc:  2.267       (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 = 1.542 (BCF = 34.84 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0244 days (HL = 0.9453 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.794 (BCF = 62.18)
   Log BAF Arnot-Gobas method (upper trophic) = 1.794 (BAF = 62.18)
       log Kow used: 2.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000381 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.006  hours
    Half-Life from Model Lake :      131.4  hours   (5.474 days)
 
 Removal In Wastewater Treatment:
    Total removal:              18.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.04  percent
    Total to Air:               14.29  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           0.677        1000       
   Water     38.2            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 213 hr