CAS Num: 000104-87-0
SMILES : O=Cc(ccc(c1)C)c1
CHEM   : Benzaldehyde, 4-methyl-
MOL FOR: C8 H8 O1 
MOL WT : 120.15
------------------------------ 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  201.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.288  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  38.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6 deg C
    BP  (exp database):  204.5 deg C
    VP  (exp database):  2.50E-01 mm Hg (3.33E+001 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1183
       log Kow used: 2.26 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2270 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1732 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.48E-005  atm-m3/mole  (1.50E+000 Pa-m3/mole)
   Group Method:   3.01E-005  atm-m3/mole  (3.05E+000 Pa-m3/mole)
   Exper Database: 1.74E-05  atm-m3/mole  (1.76E+000 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:  3.849E-005 atm-m3/mole  (3.900E+000 Pa-m3/mole)
      VP:   0.288 mm Hg (source: MPBPVP)
      WS:   1.18E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -3.148  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0296
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8811  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8025  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8404
   Biowin6 (MITI Non-Linear Model):   0.9301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2052
 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):  33.3 Pa (0.25 mm Hg)
  Log Koa (Koawin est  ): 5.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  6.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-006 
       Mackay model           :  7.2E-006 
       Octanol/air (Koa) model:  5.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6903 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      5.23E-006 (Junge-Pankow, Mackay avg)
      5.02E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  17.79  L/kg (MCI method)
      Log Koc:  1.250       (MCI method)
      Koc    :  88.29  L/kg (Kow method)
      Log Koc:  1.946       (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 v3.00):
   Log BCF from regression-based method = 1.156 (BCF = 14.34 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1762 days (HL = 0.6665 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.265 (BCF = 18.39)
   Log BAF Arnot-Gobas method (upper trophic) = 1.265 (BAF = 18.39)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:         38  hours   (1.583 days)
    Half-Life from Model Lake :      506.5  hours   (21.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            13.7         1000       
   Water     36.4            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 368 hr