CAS Number: 501-98-4
SMILES : c1cc(O)ccc1C=CC(=O)O
CHEM   : 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-
MOL FOR: C9 H8 O3 
MOL WT : 164.16
------------------------------ 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) =  1.59
    Log Kow (Exper. database match) =  1.46
       Exper. Ref:  SANGSTER (1994)
    Log Kow (Exper. database match) =  1.79
       Exper. Ref:  SANGSTER (1994)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  329.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000161  (Modified Grain method)
    MP  (exp database):  211.5 deg C
    Subcooled liquid VP: 0.000116 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0154 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.83e+004
       log Kow used: 1.79 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27187 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.35E-012  atm-m3/mole  (1.36E-007 Pa-m3/mole)
   Group Method:   2.50E-013  atm-m3/mole  (2.54E-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:  1.428E-011 atm-m3/mole  (1.447E-006 Pa-m3/mole)
      VP:   1.21E-006 mm Hg (source: MPBPVP)
      WS:   1.83E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (exp database)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.048
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8579
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2574  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5144
   Biowin6 (MITI Non-Linear Model):   0.4868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5748
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 12.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.956 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7329 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.3929 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.360 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):
      0.0111 (Junge-Pankow, Mackay avg)
      0.956 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  69.2  L/kg (MCI method)
      Log Koc:  1.840       (MCI method)
      Koc    :  20.54  L/kg (Kow method)
      Log Koc:  1.313       (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) = -0.6649 days (HL = 0.2163 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.810 (BCF = 6.45)
   Log BAF Arnot-Gobas method (upper trophic) = 0.810 (BAF = 6.45)
       log Kow used: 1.79 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.001E+009  hours   (1.25E+008 days)
    Half-Life from Model Lake : 3.273E+010  hours   (1.364E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       8.38e-006       4.17         1000       
   Water     21.2            208          1000       
   Soil      78.7            416          1000       
   Sediment  0.0871          1.87e+003    0          
     Persistence Time: 449 hr