CAS Num: 000103-13-9
SMILES : O=C(C=Cc(ccc(OC)c1)c1)C(C)C
CHEM   : 1-Penten-3-one, 1-(4-methoxyphenyl)-4-methyl-
MOL FOR: C13 H16 O2 
MOL WT : 204.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  291.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00157  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.209  (Modified Grain method)
    Subcooled liquid VP: 0.003 mm Hg (25 deg C, Mod-Grain method)
                       : 0.4 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  108.1
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.705 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 :   1.22E-007  atm-m3/mole  (1.24E-002 Pa-m3/mole)
   Group Method:   6.00E-007  atm-m3/mole  (6.08E-002 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:  3.904E-006 atm-m3/mole  (3.955E-001 Pa-m3/mole)
      VP:   0.00157 mm Hg (source: MPBPVP)
      WS:   108 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.8703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4132
   Biowin6 (MITI Non-Linear Model):   0.3276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3111
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 8.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  5.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  0.0042 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3226 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.1626 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.000435 (Junge-Pankow, Mackay avg)
      0.0042 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  322.6  L/kg (MCI method)
      Log Koc:  2.509       (MCI method)
      Koc    :  712.2  L/kg (Kow method)
      Log Koc:  2.853       (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 = 1.664 (BCF = 46.16 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0004 days (HL = 0.999 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.948 (BCF = 88.8)
   Log BAF Arnot-Gobas method (upper trophic) = 1.948 (BAF = 88.81)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1396  hours   (58.17 days)
    Half-Life from Model Lake : 1.535E+004  hours   (639.6 days)

 Removal In Wastewater Treatment:
    Total removal:               5.98  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           3.05         1000       
   Water     20              900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.363           8.1e+003     0          
     Persistence Time: 1.01e+003 hr