CAS Num: 005435-64-3
SMILES : O=CCC(CC(C)(C)C)C
CHEM   : Hexanal, 3,5,5-trimethyl-
MOL FOR: C9 H18 O1 
MOL WT : 142.24
------------------------------ 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  163.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  180  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-60 deg C
    BP  (exp database):  173 deg C
    VP  (exp database):  8.00E-02 mm Hg (1.07E+001 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189.2
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.93E-004  atm-m3/mole  (5.00E+001 Pa-m3/mole)
   Group Method:   9.74E-004  atm-m3/mole  (9.87E+001 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:  1.335E-003 atm-m3/mole  (1.353E+002 Pa-m3/mole)
      VP:   1.35 mm Hg (source: MPBPVP)
      WS:   189 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8178
   Biowin6 (MITI Non-Linear Model):   0.9167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1923
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.7 Pa (0.08 mm Hg)
  Log Koa (Koawin est  ): 4.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  1.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-005 
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  1.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0099 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.63E-005 (Junge-Pankow, Mackay avg)
      1.2E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  20.76  L/kg (MCI method)
      Log Koc:  1.317       (MCI method)
      Koc    :  254.1  L/kg (Kow method)
      Log Koc:  2.405       (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 = 1.704 (BCF = 50.57 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1674 days (HL = 0.6802 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.948 (BCF = 88.63)
   Log BAF Arnot-Gobas method (upper trophic) = 1.948 (BAF = 88.63)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.934  hours
    Half-Life from Model Lake :      121.1  hours   (5.046 days)

 Removal In Wastewater Treatment:
    Total removal:              32.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.42  percent
    Total to Air:               27.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.1             7.78         1000       
   Water     58.2            900          1000       
   Soil      36.5            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 161 hr