CAS Number: 4173-41-5
SMILES : CCC=CC=CC(=O)C
CHEM   : (3E,5Z)-octa-3,5-dien-2-one
MOL FOR: C8 H12 O1 
MOL WT : 124.18
------------------------------ 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) =  2.08
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  176.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  205  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1624
       log Kow used: 2.08 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  654.12 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 :   6.86E-005  atm-m3/mole  (6.96E+000 Pa-m3/mole)
   Group Method:   9.96E-006  atm-m3/mole  (1.01E+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:  1.549E-004 atm-m3/mole  (1.570E+001 Pa-m3/mole)
      VP:   1.54 mm Hg (source: MPBPVP)
      WS:   1.62E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -2.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.632
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8037
   Biowin2 (Non-Linear Model)     :   0.9331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9154  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5354
   Biowin6 (MITI Non-Linear Model):   0.5882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3008
 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):  188 Pa (1.41 mm Hg)
  Log Koa (Koawin est  ): 4.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-008 
       Octanol/air (Koa) model:  1.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-007 
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  8.42E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0033 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.215500 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.935 Hrs
   Fraction sorbed to airborne particulates (phi):
      9.26E-007 (Junge-Pankow, Mackay avg)
      8.42E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  49.75  L/kg (MCI method)
      Log Koc:  1.697       (MCI method)
      Koc    :  186.7  L/kg (Kow method)
      Log Koc:  2.271       (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 = 1.039 (BCF = 10.93 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4527 days (HL = 0.3526 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.079 (BCF = 11.99)
   Log BAF Arnot-Gobas method (upper trophic) = 1.079 (BAF = 11.99)
       log Kow used: 2.08 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.96E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      66.64  hours   (2.777 days)
    Half-Life from Model Lake :      820.5  hours   (34.19 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           0.981        1000       
   Water     30.9            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 407 hr