CAS Number: 155551-19-2
SMILES : CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)CCCCCCCC=CCC=CCCCCC
CHEM   : 
MOL FOR: C35 H54 O3 
MOL WT : 522.82
------------------------------ 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) =  13.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  564.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.71E-010  (Modified Grain method)
    Subcooled liquid VP: 6.31E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 8.42E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.771e-009
       log Kow used: 13.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2282e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Epoxides, mono
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.03E-005  atm-m3/mole  (3.07E+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:  5.090E-004 atm-m3/mole  (5.157E+001 Pa-m3/mole)
      VP:   2.79E-012 mm Hg (source: MPBPVP)
      WS:   3.77E-009 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.03  (KowWin est)
  Log Kaw used:  -2.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.937
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5423
   Biowin2 (Non-Linear Model)     :   0.4806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4592
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1517
 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):  8.41E-008 Pa (6.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.7 
       Octanol/air (Koa) model:  2.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.4455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 252.6455 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.206001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    41.206001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.011 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.667 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.523E+008  L/kg (MCI method)
      Log Koc:  8.183       (MCI method)
      Koc    :  9.467E+007  L/kg (Kow method)
      Log Koc:  7.976       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  2.154E-003  L/mol-sec
  Ka Half-Life at pH 7:     101.968  years  
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.167 (BCF = 14.69 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.8885 days (HL = 77.37 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.905)
   Log BAF Arnot-Gobas method (upper trophic) = 1.386 (BAF = 24.32)
       log Kow used: 13.03 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      46.52  hours   (1.938 days)
    Half-Life from Model Lake :      699.2  hours   (29.13 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0521          0.522        1000       
   Water     24.4            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 468 hr