CAS Num: 007492-67-3
SMILES : O=CCOCCC(CCC=C(C)C)C
CHEM   : Acetaldehyde,  (3,7-dimethyl-6-octenyl)oxy -
MOL FOR: C12 H22 O2 
MOL WT : 198.31
------------------------------ 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  260.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0153  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  73.94
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1049.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.48E-005  atm-m3/mole  (7.57E+000 Pa-m3/mole)
   Group Method:   1.04E-005  atm-m3/mole  (1.06E+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:  5.399E-005 atm-m3/mole  (5.471E+000 Pa-m3/mole)
      VP:   0.0153 mm Hg (source: MPBPVP)
      WS:   73.9 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -2.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5904
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7746  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7389
   Biowin6 (MITI Non-Linear Model):   0.8280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3533
 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):  2.04 Pa (0.0153 mm Hg)
  Log Koa (Koawin est  ): 5.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-006 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.2109 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      8.54E-005 (Junge-Pankow, Mackay avg)
      1.17E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  39.58  L/kg (MCI method)
      Log Koc:  1.597       (MCI method)
      Koc    :  256.1  L/kg (Kow method)
      Log Koc:  2.408       (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 = 1.815 (BCF = 65.38 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0577 days (HL = 0.8756 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.098 (BCF = 125.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.098 (BAF = 125.4)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.46  hours
    Half-Life from Model Lake :        254  hours   (10.58 days)

 Removal In Wastewater Treatment:
    Total removal:              11.95  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.31  percent
    Total to Air:                3.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0881          0.452        1000       
   Water     31.9            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 339 hr