CAS Number: 99-94-5
SMILES : O=C(O)c(ccc(c1)C)c1
CHEM   : Benzoic acid, 4-methyl-
MOL FOR: C8 H8 O2 
MOL WT : 136.15
------------------------------ 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) =  2.42
    Log Kow (Exper. database match) =  2.27
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  266.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000278  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0371  (Modified Grain method)
    MP  (exp database):  179.6 deg C
    VP  (exp database):  5.08E-05 mm Hg (6.77E-003 Pa) at 25 deg C
    Subcooled liquid VP: 0.00172 mm Hg (25 deg C, exp database VP )
                       : 0.229 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1001
       log Kow used: 2.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  340 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.91 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.20E-007  atm-m3/mole  (1.21E-002 Pa-m3/mole)
   Group Method:   4.88E-008  atm-m3/mole  (4.95E-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:  4.975E-008 atm-m3/mole  (5.041E-003 Pa-m3/mole)
      VP:   0.000278 mm Hg (source: MPBPVP)
      WS:   1E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (exp database)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.579
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9143
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7584
   Biowin6 (MITI Non-Linear Model):   0.8615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3482
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 7.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  9.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.000744 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5408 E-12 cm3/molecule-sec
      Half-Life =     4.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000759 (Junge-Pankow, Mackay avg)
      0.000744 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  26.56  L/kg (MCI method)
      Log Koc:  1.424       (MCI method)
      Koc    :  25.78  L/kg (Kow method)
      Log Koc:  1.411       (Kow method)
       Experimental Log Koc:  1.77  (database)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4599 days (HL = 0.3469 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.240 (BCF = 17.4)
   Log BAF Arnot-Gobas method (upper trophic) = 1.240 (BAF = 17.4)
       log Kow used: 2.27 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.4E+004  hours   (583.3 days)
    Half-Life from Model Lake : 1.528E+005  hours   (6368 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.797           101          1000       
   Water     26.4            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 622 hr