CAS Number: 73138-66-6
SMILES : CCOCCC=CCC
CHEM   : Labdanum, ext., Et esters
MOL FOR: C8 H16 O1 
MOL WT : 128.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  2.80
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  150.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  673  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  380.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1294 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.15E-003  atm-m3/mole  (4.21E+002 Pa-m3/mole)
   Group Method:   9.52E-004  atm-m3/mole  (9.64E+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:  2.239E-003 atm-m3/mole  (2.268E+002 Pa-m3/mole)
      VP:   5.05 mm Hg (source: MPBPVP)
      WS:   381 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:  -0.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.570
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.4019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5430
   Biowin6 (MITI Non-Linear Model):   0.6297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0589
 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):  617 Pa (4.63 mm Hg)
  Log Koa (Koawin est  ): 3.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-009 
       Octanol/air (Koa) model:  9.12E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-007 
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  7.3E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9515 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.5515 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.736 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      2.82E-007 (Junge-Pankow, Mackay avg)
      7.3E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  107  L/kg (MCI method)
      Log Koc:  2.029       (MCI method)
      Koc    :  241.7  L/kg (Kow method)
      Log Koc:  2.383       (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 v3.01):
   Log BCF from regression-based method = 1.514 (BCF = 32.62 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2102 days (HL = 0.6163 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.722 (BCF = 52.73)
   Log BAF Arnot-Gobas method (upper trophic) = 1.722 (BAF = 52.73)
       log Kow used: 2.80 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.852  hours
    Half-Life from Model Lake :      115.1  hours   (4.798 days)
 
 Removal In Wastewater Treatment:
    Total removal:              31.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.48  percent
    Total to Air:               27.70  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.587           1.31         1000       
   Water     33.5            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 210 hr