CAS Number: 4191-73-5
SMILES : Oc1ccc(C(=O)OC(C)C)cc1
CHEM   : Benzoic acid, 4-hydroxy-, 1-methylethyl ester
MOL FOR: C10 H12 O3 
MOL WT : 180.21
------------------------------ 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) =  2.91
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  275.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.155  (Modified Grain method)
    Subcooled liquid VP: 0.00264 mm Hg (25 deg C, Mod-Grain method)
                       : 0.352 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  689.7
       log Kow used: 2.91 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  711.46 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.37E-009  atm-m3/mole  (6.45E-004 Pa-m3/mole)
   Group Method:   7.05E-009  atm-m3/mole  (7.15E-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:  3.988E-007 atm-m3/mole  (4.041E-002 Pa-m3/mole)
      VP:   0.00116 mm Hg (source: MPBPVP)
      WS:   690 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -6.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.494
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5670
   Biowin6 (MITI Non-Linear Model):   0.6632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3819
 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):  0.352 Pa (0.00264 mm Hg)
  Log Koa (Koawin est  ): 9.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-006 
       Octanol/air (Koa) model:  0.000766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000308 
       Mackay model           :  0.000681 
       Octanol/air (Koa) model:  0.0577 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9594 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000495 (Junge-Pankow, Mackay avg)
      0.0577 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  241.1  L/kg (MCI method)
      Log Koc:  2.382       (MCI method)
      Koc    :  432.5  L/kg (Kow method)
      Log Koc:  2.636       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.519E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.861  years  
  Kb Half-Life at pH 7:      48.606  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.584 (BCF = 38.37 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4027 days (HL = 0.03956 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.137 (BCF = 13.7)
   Log BAF Arnot-Gobas method (upper trophic) = 1.137 (BAF = 13.7)
       log Kow used: 2.91 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.05E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.115E+005  hours   (4645 days)
    Half-Life from Model Lake : 1.216E+006  hours   (5.068E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.106           7.56         1000       
   Water     18.8            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.206           3.24e+003    0          
     Persistence Time: 696 hr