CAS Number: 30689-75-9
SMILES : CCC(C)CCCCC=O
CHEM   : 6-methyloctanal
MOL FOR: C9 H18 O1 
MOL WT : 142.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  3.20
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  184.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.786  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  105  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.1
       log Kow used: 3.20 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  449.14 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:   8.10E-004  atm-m3/mole  (8.21E+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:  9.672E-004 atm-m3/mole  (9.800E+001 Pa-m3/mole)
      VP:   0.786 mm Hg (source: MPBPVP)
      WS:   152 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -1.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.896
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9645
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8392  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8976
   Biowin6 (MITI Non-Linear Model):   0.9627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7636
 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):  95.3 Pa (0.715 mm Hg)
  Log Koa (Koawin est  ): 4.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-008 
       Octanol/air (Koa) model:  1.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  1.55E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3465 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.83E-006 (Junge-Pankow, Mackay avg)
      1.55E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  31.74  L/kg (MCI method)
      Log Koc:  1.502       (MCI method)
      Koc    :  292.3  L/kg (Kow method)
      Log Koc:  2.466       (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 = 1.777 (BCF = 59.87 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2525 days (HL = 0.5592 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.987 (BCF = 97.06)
   Log BAF Arnot-Gobas method (upper trophic) = 1.987 (BAF = 97.06)
       log Kow used: 3.20 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00081 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.079  hours
    Half-Life from Model Lake :      122.7  hours   (5.112 days)
 
 Removal In Wastewater Treatment:
    Total removal:              30.71  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     6.67  percent
    Total to Air:               23.93  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.54            7.7          1000       
   Water     46.3            360          1000       
   Soil      49              720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 157 hr