CAS Num: 000103-82-2
SMILES : O=C(O)Cc(cccc1)c1
CHEM   : Benzeneacetic acid
MOL FOR: C8 H8 O2 
MOL WT : 136.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.43
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  266.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00388  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.517  (Modified Grain method)
    MP  (exp database):  76.5 deg C
    BP  (exp database):  265.5 deg C
    VP  (exp database):  3.80E-03 mm Hg (5.07E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.0123 mm Hg (25 deg C, exp database VP )
                       : 1.64 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.348e+004
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.66e+004 mg/L (20 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6422.9 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 :   4.42E-008  atm-m3/mole  (4.48E-003 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 4.10E-08  atm-m3/mole  (4.15E-003 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:  5.156E-008 atm-m3/mole  (5.225E-003 Pa-m3/mole)
      VP:   0.00388 mm Hg (source: MPBPVP)
      WS:   1.35E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -5.776  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.5513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 7.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  3.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.000301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4546 E-12 cm3/molecule-sec
      Half-Life =     2.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000106 (Junge-Pankow, Mackay avg)
      0.000301 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  29.56  L/kg (MCI method)
      Log Koc:  1.471       (MCI method)
      Koc    :  8.623  L/kg (Kow method)
      Log Koc:  0.936       (Kow method)
       Experimental Log Koc:  1.45  (database)

 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) = -0.9300 days (HL = 0.1175 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.486 (BCF = 3.062)
   Log BAF Arnot-Gobas method (upper trophic) = 0.486 (BAF = 3.062)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  4.1E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.666E+004  hours   (694.3 days)
    Half-Life from Model Lake : 1.819E+005  hours   (7578 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.654           57.6         1000       
   Water     26              360          1000       
   Soil      73.3            720          1000       
   Sediment  0.0796          3.24e+003    0          
     Persistence Time: 621 hr