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CAS Number: 156127-37-6
SMILES : CC(=CCc1c(cc2c(c1O)C(=O)C3=C(O2)c4c(cc(cc4)O)OC3C=C(C)C)OC)C
CHEM :
MOL FOR: C26 H26 O6
MOL WT : 434.49
------------------------------ 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) = 7.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 584.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 252.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.9E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 7.87E-013 (Modified Grain method)
Subcooled liquid VP: 1.75E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.34E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002709
log Kow used: 7.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.047709 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-014 atm-m3/mole (1.04E-009 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: 1.245E-012 atm-m3/mole (1.262E-007 Pa-m3/mole)
VP: 5.9E-015 mm Hg (source: MPBPVP)
WS: 0.00271 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.52 (KowWin est)
Log Kaw used: -12.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.896
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2295
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0801 (months )
Biowin4 (Primary Survey Model) : 3.4409 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2555
Biowin6 (MITI Non-Linear Model): 0.0207
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1307
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): 2.33E-010 Pa (1.75E-012 mm Hg)
Log Koa (Koawin est ): 19.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E+004
Octanol/air (Koa) model: 1.93E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 426.7216 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.047 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 154.250000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 10.698 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.016E+005 L/kg (MCI method)
Log Koc: 5.846 (MCI method)
Koc : 5.318E+005 L/kg (Kow method)
Log Koc: 5.726 (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 = 3.286 (BCF = 1934 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2945 days (HL = 1.97 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.017 (BCF = 104)
Log BAF Arnot-Gobas method (upper trophic) = 2.677 (BAF = 475.4)
log Kow used: 7.52 (estimated)
Volatilization from Water:
Henry LC: 1.03E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.185E+011 hours (4.937E+009 days)
Half-Life from Model Lake : 1.293E+012 hours (5.386E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.00176 0.138 1000
Water 3.64 1.44e+003 1000
Soil 41.1 2.88e+003 1000
Sediment 55.3 1.3e+004 0
Persistence Time: 3.54e+003 hr