CAS Number: 34212-48-1
SMILES : CC(CCCC(C)(C)O)CC=O
CHEM   : (3R)-7-hydroxy-3,7-dimethyloctanal
MOL FOR: C10 H20 O2 
MOL WT : 172.27
------------------------------ 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) =  2.11
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  241.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0058  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  0.773  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  241 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3042
       log Kow used: 2.11 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9444.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.39E-008  atm-m3/mole  (2.42E-003 Pa-m3/mole)
   Group Method:   1.41E-008  atm-m3/mole  (1.43E-003 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:  4.322E-007 atm-m3/mole  (4.379E-002 Pa-m3/mole)
      VP:   0.0058 mm Hg (source: MPBPVP)
      WS:   3.04E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.120
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7662
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8269
   Biowin6 (MITI Non-Linear Model):   0.9146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3238
 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):  0.736 Pa (0.00552 mm Hg)
  Log Koa (Koawin est  ): 8.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  3.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.00258 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4602 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000237 (Junge-Pankow, Mackay avg)
      0.00258 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  28.28  L/kg (Kow method)
      Log Koc:  1.451       (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 = 1.061 (BCF = 11.52 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7404 days (HL = 0.1818 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.059 (BCF = 11.45)
   Log BAF Arnot-Gobas method (upper trophic) = 1.059 (BAF = 11.45)
       log Kow used: 2.11 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.45E+004  hours   (2271 days)
    Half-Life from Model Lake : 5.947E+005  hours   (2.478E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           6.51         1000       
   Water     37.2            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 959 hr