CAS Number: 537-98-4
SMILES : OC(=O)C=Cc1cc(OC)c(O)cc1
CHEM   : FERULIC ACID (TRANS)
MOL FOR: C10 H10 O4 
MOL WT : 194.19
------------------------------ 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) =  1.42
    Log Kow (Exper. database match) =  1.51
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  354.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.29E-005  (Modified Grain method)
    MP  (exp database):  230 dec deg C
    Subcooled liquid VP: 2.74E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00366 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5970
       log Kow used: 1.51 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15133 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.96E-014  atm-m3/mole  (8.07E-009 Pa-m3/mole)
   Group Method:   2.03E-013  atm-m3/mole  (2.06E-008 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:  7.362E-012 atm-m3/mole  (7.459E-007 Pa-m3/mole)
      VP:   1.72E-007 mm Hg (source: MPBPVP)
      WS:   5.97E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (exp database)
  Log Kaw used:  -11.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.998
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9755
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1329  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6125
   Biowin6 (MITI Non-Linear Model):   0.5750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7687
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 12.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.995 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3328 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.9928 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.517 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0452 (Junge-Pankow, Mackay avg)
      0.995 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  45.24  L/kg (MCI method)
      Log Koc:  1.656       (MCI method)
      Koc    :  16.36  L/kg (Kow method)
      Log Koc:  1.214       (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) = -0.9186 days (HL = 0.1206 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.557 (BCF = 3.609)
   Log BAF Arnot-Gobas method (upper trophic) = 0.557 (BAF = 3.609)
       log Kow used: 1.51 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.019E+009  hours   (1.675E+008 days)
    Half-Life from Model Lake : 4.384E+010  hours   (1.827E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.91e-006       4.42         1000       
   Water     22.3            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 714 hr