CAS Number: 10500-34-2
SMILES : O=C1OC(=O)CC1CC=CCCC
CHEM   : 2,5-Furandione, 3-(2-hexenyl)dihydro-
MOL FOR: C10 H14 O3 
MOL WT : 182.22
------------------------------ 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) =  3.47
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  269.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00971  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.29  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.63
       log Kow used: 3.47 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1381.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.57E-005  atm-m3/mole  (7.67E+000 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  3.971E-005 atm-m3/mole  (4.023E+000 Pa-m3/mole)
      VP:   0.00971 mm Hg (source: MPBPVP)
      WS:   58.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -2.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.979
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.9059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0948  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3632
   Biowin6 (MITI Non-Linear Model):   0.2205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  1.32 Pa (0.00992 mm Hg)
  Log Koa (Koawin est  ): 5.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  2.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.19E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  1.87E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8240 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.4240 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.110 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.876 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):
      0.000132 (Junge-Pankow, Mackay avg)
      1.87E-005 (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    :  243.2  L/kg (Kow method)
      Log Koc:  2.386       (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 = 1.955 (BCF = 90.24 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2800 days (HL = 0.5247 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.110 (BCF = 128.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.110 (BAF = 128.8)
       log Kow used: 3.47 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.82  hours
    Half-Life from Model Lake :      242.1  hours   (10.09 days)
 
 Removal In Wastewater Treatment:
    Total removal:              15.52  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.97  percent
    Total to Air:                3.38  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.365           1.41         1000       
   Water     41.9            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 277 hr