CAS Number: 3102-32-7
SMILES : CC=CC(=O)C
CHEM   : (Z)-pent-3-en-2-one
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) =  0.82
    Log Kow (Exper. database match) =  0.52
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  102.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.3  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.3E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  122 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.618e+004
       log Kow used: 0.52 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8179.2 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.10E-005  atm-m3/mole  (4.15E+000 Pa-m3/mole)
   Group Method:   1.34E-005  atm-m3/mole  (1.36E+000 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:  4.146E-005 atm-m3/mole  (4.201E+000 Pa-m3/mole)
      VP:   17.3 mm Hg (source: MPBPVP)
      WS:   4.62E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (exp database)
  Log Kaw used:  -2.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.296
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7143
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5928
   Biowin6 (MITI Non-Linear Model):   0.7363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1380
 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):  2.15E+003 Pa (16.1 mm Hg)
  Log Koa (Koawin est  ): 3.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-009 
       Octanol/air (Koa) model:  4.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-008 
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  3.88E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9980 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.8380 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.535625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      8.11E-008 (Junge-Pankow, Mackay avg)
      3.88E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8.219  L/kg (MCI method)
      Log Koc:  0.915       (MCI method)
      Koc    :  25.6  L/kg (Kow method)
      Log Koc:  1.408       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0851 days (HL = 0.0822 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.065 (BCF = 1.163)
   Log BAF Arnot-Gobas method (upper trophic) = 0.065 (BAF = 1.163)
       log Kow used: 0.52 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.01  hours   (1.709 days)
    Half-Life from Model Lake :      524.3  hours   (21.85 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.567           3.62         1000       
   Water     41.4            360          1000       
   Soil      58              720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 344 hr