CAS Number: 16666-42-5
SMILES : O=C(C=CCC)O
CHEM   : 2-PENTENOIC ACID (Z)
MOL FOR: C5 H8 O2 
MOL WT : 100.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  1.35
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  194.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.486  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  64.8  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.06e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.29e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13393 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.01E-007  atm-m3/mole  (6.09E-002 Pa-m3/mole)
   Group Method:   1.94E-007  atm-m3/mole  (1.97E-002 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:  3.108E-006 atm-m3/mole  (3.149E-001 Pa-m3/mole)
      VP:   0.486 mm Hg (source: MPBPVP)
      WS:   2.06E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.960
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8810
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6409  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3579  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6577
   Biowin6 (MITI Non-Linear Model):   0.7818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5045
 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):  59.1 Pa (0.443 mm Hg)
  Log Koa (Koawin est  ): 5.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-008 
       Octanol/air (Koa) model:  2.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.06E-006 
       Octanol/air (Koa) model:  1.79E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3613 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.0213 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.343 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      2.95E-006 (Junge-Pankow, Mackay avg)
      1.79E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.782  L/kg (MCI method)
      Log Koc:  0.680       (MCI method)
      Koc    :  7.988  L/kg (Kow method)
      Log Koc:  0.902       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4990 days (HL = 0.317 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.485 (BCF = 3.053)
   Log BAF Arnot-Gobas method (upper trophic) = 0.485 (BAF = 3.053)
       log Kow used: 1.35 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3021  hours   (125.9 days)
    Half-Life from Model Lake : 3.304E+004  hours   (1377 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            9.63         1000       
   Water     38.1            208          1000       
   Soil      60.5            416          1000       
   Sediment  0.0728          1.87e+003    0          
     Persistence Time: 264 hr