CAS Number: 3815-30-3
SMILES : CC(=O)C=Cc1ccc(cc1)OC
CHEM   : (E)-4-(4-methoxyphenyl)but-3-en-2-one
MOL FOR: C11 H12 O2 
MOL WT : 176.22
------------------------------ 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) =  2.12
    Log Kow (Exper. database match) =  2.25
       Exper. Ref:  YAMAGAMI,C ET AL. (1998)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  269.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00625  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.833  (Modified Grain method)
    Subcooled liquid VP: 0.00955 mm Hg (25 deg C, Mod-Grain method)
                       : 1.27 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  688.2
       log Kow used: 2.25 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.97 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 :   6.92E-008  atm-m3/mole  (7.01E-003 Pa-m3/mole)
   Group Method:   1.94E-007  atm-m3/mole  (1.97E-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:  2.106E-006 atm-m3/mole  (2.134E-001 Pa-m3/mole)
      VP:   0.00625 mm Hg (source: MPBPVP)
      WS:   688 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (exp database)
  Log Kaw used:  -5.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.798
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8024
   Biowin2 (Non-Linear Model)     :   0.9090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5469
   Biowin6 (MITI Non-Linear Model):   0.5427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0657
 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):  1.27 Pa (0.00955 mm Hg)
  Log Koa (Koawin est  ): 7.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  1.54E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.51E-005 
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.00123 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9088 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  78.7487 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.835000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.000137 (Junge-Pankow, Mackay avg)
      0.00123 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  108.1  L/kg (MCI method)
      Log Koc:  2.034       (MCI method)
      Koc    :  263.7  L/kg (Kow method)
      Log Koc:  2.421       (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 = 1.152 (BCF = 14.18 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2212 days (HL = 0.6009 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.254 (BCF = 17.93)
   Log BAF Arnot-Gobas method (upper trophic) = 1.254 (BAF = 17.93)
       log Kow used: 2.25 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4008  hours   (167 days)
    Half-Life from Model Lake : 4.383E+004  hours   (1826 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           2.61         1000       
   Water     23.8            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 944 hr