CAS Number: 21643-38-9
SMILES : O=C(O)c(ccc(c1)CCCCCC)c1
CHEM   : Benzoic acid, 4-hexyl-
MOL FOR: C13 H18 O2 
MOL WT : 206.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  4.88
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  338.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00483  (Modified Grain method)
    Subcooled liquid VP: 0.000249 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0332 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.777
       log Kow used: 4.88 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5515 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 :   4.93E-007  atm-m3/mole  (5.00E-002 Pa-m3/mole)
   Group Method:   3.01E-007  atm-m3/mole  (3.05E-002 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:  3.538E-006 atm-m3/mole  (3.585E-001 Pa-m3/mole)
      VP:   3.62E-005 mm Hg (source: MPBPVP)
      WS:   2.78 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -4.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.576
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0547  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6507
   Biowin6 (MITI Non-Linear Model):   0.7519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3048
 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):  0.0332 Pa (0.000249 mm Hg)
  Log Koa (Koawin est  ): 9.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  0.000925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00325 
       Mackay model           :  0.00718 
       Octanol/air (Koa) model:  0.0689 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0181 E-12 cm3/molecule-sec
      Half-Life =     1.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00522 (Junge-Pankow, Mackay avg)
      0.0689 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  558.8  L/kg (MCI method)
      Log Koc:  2.747       (MCI method)
      Koc    :  716.1  L/kg (Kow method)
      Log Koc:  2.855       (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) = 0.2882 days (HL = 1.942 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.860 (BCF = 724.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.866 (BAF = 735.3)
       log Kow used: 4.88 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2795  hours   (116.5 days)
    Half-Life from Model Lake : 3.061E+004  hours   (1276 days)
 
 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.44            28.5         1000       
   Water     22.5            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.484           3.24e+003    0          
     Persistence Time: 531 hr