CAS Number: 621-37-4
SMILES : OC(=O)Cc1cc(O)ccc1
CHEM   : Benzeneacetic acid, 3-hydroxy-
MOL FOR: C8 H8 O3 
MOL WT : 152.15
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  0.95
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  312.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0036  (Modified Grain method)
    MP  (exp database):  132 deg C
    BP  (exp database):  190 @ 11 mm Hg deg C
    Subcooled liquid VP: 0.00032 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0426 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.317e+005
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0403e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.60E-012  atm-m3/mole  (4.66E-007 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.104E-011 atm-m3/mole  (4.159E-006 Pa-m3/mole)
      VP:   2.7E-005 mm Hg (source: MPBPVP)
      WS:   1.32E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -9.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.576
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9183
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4821
   Biowin6 (MITI Non-Linear Model):   0.5280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6001
 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):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 10.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  0.00925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  0.425 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6395 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00406 (Junge-Pankow, Mackay avg)
      0.425 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  37.97  L/kg (MCI method)
      Log Koc:  1.579       (MCI method)
      Koc    :  6.205  L/kg (Kow method)
      Log Koc:  0.793       (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) = -1.2791 days (HL = 0.05259 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.145 (BCF = 1.395)
   Log BAF Arnot-Gobas method (upper trophic) = 0.145 (BAF = 1.395)
       log Kow used: 0.85 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+008  hours   (6.542E+006 days)
    Half-Life from Model Lake : 1.713E+009  hours   (7.136E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.94e-005       4.53         1000       
   Water     23.2            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 706 hr