CAS Num: 000108-67-8
SMILES : c(cc(cc1C)C)(c1)C
CHEM   : Benzene, 1,3,5-trimethyl-
MOL FOR: C9 H12 
MOL WT : 120.20
------------------------------ 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) =  3.63
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  169.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  268  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44.7 deg C
    BP  (exp database):  164.7 deg C
    VP  (exp database):  2.10E+00 mm Hg (2.80E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  120.3
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  48.2 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.682 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.24E-003  atm-m3/mole  (7.34E+002 Pa-m3/mole)
   Group Method:   6.58E-003  atm-m3/mole  (6.67E+002 Pa-m3/mole)
   Exper Database: 8.77E-03  atm-m3/mole  (8.89E+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:  2.643E-003 atm-m3/mole  (2.678E+002 Pa-m3/mole)
      VP:   2.01 mm Hg (source: MPBPVP)
      WS:   120 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -0.445  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8543
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5036
   Biowin6 (MITI Non-Linear Model):   0.5837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5655
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6425
     BioHC Half-Life (days)     :   4.3899

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  280 Pa (2.1 mm Hg)
  Log Koa (Koawin est  ): 3.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-008 
       Octanol/air (Koa) model:  1.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-007 
       Mackay model           :  8.57E-007 
       Octanol/air (Koa) model:  1.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0993 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.22E-007 (Junge-Pankow, Mackay avg)
      1.44E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  602.1  L/kg (MCI method)
      Log Koc:  2.780       (MCI method)
      Koc    :  928.6  L/kg (Kow method)
      Log Koc:  2.968       (Kow method)
       Experimental Log Koc:  2.82  (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 = 1.924 (BCF = 83.85 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1501 days (HL = 0.7078 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.343 (BCF = 220.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.343 (BAF = 220.3)
       log Kow used: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00877 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.192  hours
    Half-Life from Model Lake :      104.9  hours   (4.372 days)

 Removal In Wastewater Treatment:
    Total removal:              78.73  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     7.12  percent
    Total to Air:               71.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            4.46         1000       
   Water     38.8            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 206 hr