CAS Num: 015764-16-6
SMILES : c(cc(c1C)C(=O))c(c1)C
CHEM   : Benzaldehyde, 2,4-dimethyl-
MOL FOR: C9 H10 O1 
MOL WT : 134.18
------------------------------ 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  220.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.125  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  16.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  356.1
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  576.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.64E-005  atm-m3/mole  (1.66E+000 Pa-m3/mole)
   Group Method:   3.22E-005  atm-m3/mole  (3.27E+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:  6.197E-005 atm-m3/mole  (6.280E+000 Pa-m3/mole)
      VP:   0.125 mm Hg (source: MPBPVP)
      WS:   356 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -3.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0776
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8319
   Biowin6 (MITI Non-Linear Model):   0.9146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0712
 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):  15.6 Pa (0.117 mm Hg)
  Log Koa (Koawin est  ): 5.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  2.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-006 
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5260 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.12E-005 (Junge-Pankow, Mackay avg)
      1.85E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  29.12  L/kg (MCI method)
      Log Koc:  1.464       (MCI method)
      Koc    :  175.6  L/kg (Kow method)
      Log Koc:  2.245       (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 = 1.518 (BCF = 32.93 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2194 days (HL = 0.6034 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.725 (BCF = 53.07)
   Log BAF Arnot-Gobas method (upper trophic) = 1.725 (BAF = 53.07)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.24  hours
    Half-Life from Model Lake :      339.8  hours   (14.16 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.15  percent
    Total to Air:                1.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            11.9         1000       
   Water     33.4            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 369 hr