InChI=1/C21H18O5/c1-15(22)25-20-9-5-3-7-17(20)11-13-19(24)14-12-18-8-4-6-10-21(18)26-16(2)23/h3-14H,1-2H3

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.55	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	69.67 Å²
Index of Refraction:	1.613	Molar Refractivity:	100.31 cm³
Molar Volume:	288.1 cm³	Polarizability:	39.76 10^-24cm³
Surface Tension:	47.5 dyne/cm	Density:	1.215 g/cm³
Flash Point:	233.6 °C	Enthalpy of Vaporization:	80.79 kJ/mol
Boiling Point:	532.2 °C at 760 mmHg	Vapour Pressure:	2.08E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.47E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.07
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2821 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.794E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -9.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9359
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7779  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5663
   Biowin6 (MITI Non-Linear Model):   0.3210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4288
 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):  0.000113 Pa (8.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  2.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  48.6655 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.961 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.637 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2394
      Log Koc:  3.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.612E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.072  days   
  Kb Half-Life at pH 7:      30.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.776 (BCF = 59.64)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+008  hours   (1.142E+007 days)
    Half-Life from Model Lake : 2.989E+009  hours   (1.245E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       6.35e-005       4.08         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr