CAS Number: 5676-64-2
SMILES : O=C(O)C=Cc(ccc(OC)c1)c1
CHEM   : 2-Propenoic acid, 3-(4-methoxyphenyl)-, (Z)-
MOL FOR: C10 H10 O3 
MOL WT : 178.19
------------------------------ 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) =  2.15
    Log Kow (Exper. database match) =  2.68
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  317.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000159  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0212  (Modified Grain method)
    Subcooled liquid VP: 0.000783 mm Hg (25 deg C, Mod-Grain method)
                       : 0.104 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  717.7
       log Kow used: 2.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  712 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
     Water Sol (Exper. database match) =  1970 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  488.51 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.65E-010  atm-m3/mole  (7.75E-005 Pa-m3/mole)
   Group Method:   1.65E-009  atm-m3/mole  (1.68E-004 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:  5.194E-008 atm-m3/mole  (5.263E-003 Pa-m3/mole)
      VP:   0.000159 mm Hg (source: MPBPVP)
      WS:   718 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (exp database)
  Log Kaw used:  -7.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.185
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8673
   Biowin2 (Non-Linear Model)     :   0.9667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1119  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6041
   Biowin6 (MITI Non-Linear Model):   0.5977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5925
 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):  0.104 Pa (0.000783 mm Hg)
  Log Koa (Koawin est  ): 10.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  0.00376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00104 
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.231 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3068 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.9668 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.919 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):
      0.00167 (Junge-Pankow, Mackay avg)
      0.231 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  34.52  L/kg (MCI method)
      Log Koc:  1.538       (MCI method)
      Koc    :  49.43  L/kg (Kow method)
      Log Koc:  1.694       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2212 days (HL = 1.664 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.681 (BCF = 47.92)
   Log BAF Arnot-Gobas method (upper trophic) = 1.681 (BAF = 47.93)
       log Kow used: 2.68 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.737E+005  hours   (1.974E+004 days)
    Half-Life from Model Lake : 5.167E+006  hours   (2.153E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0303          5.02         1000       
   Water     24.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 676 hr