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CAS Number: 145643-97-6
SMILES : CC(=CCC1C2=C(c3cc(c(cc3O1)O)OC)Oc4c(C2(=O))c(cc(c4CC=C(C)C)O)O)C
CHEM :
MOL FOR: C27 H28 O7
MOL WT : 464.52
------------------------------ 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) = 7.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 631.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 273.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65E-014 (Modified Grain method)
Subcooled liquid VP: 6.83E-014 mm Hg (25 deg C, Mod-Grain method)
: 9.11E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002835
log Kow used: 7.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0092578 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 : 1.42E-018 atm-m3/mole (1.44E-013 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: 2.673E-014 atm-m3/mole (2.709E-009 Pa-m3/mole)
VP: 1.24E-016 mm Hg (source: MPBPVP)
WS: 0.00283 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.27 (KowWin est)
Log Kaw used: -16.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3311
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0701 (months )
Biowin4 (Primary Survey Model) : 3.4372 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2716
Biowin6 (MITI Non-Linear Model): 0.0193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3329
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): 9.11E-012 Pa (6.83E-014 mm Hg)
Log Koa (Koawin est ): 23.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.29E+005
Octanol/air (Koa) model: 7.87E+010
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 = 430.7322 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.879 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 : 1.676E+006 L/kg (MCI method)
Log Koc: 6.224 (MCI method)
Koc : 5.68E+005 L/kg (Kow method)
Log Koc: 5.754 (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 = 3.407 (BCF = 2550 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5728 days (HL = 0.2674 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.375 (BCF = 23.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.395 (BAF = 24.85)
log Kow used: 7.27 (estimated)
Volatilization from Water:
Henry LC: 1.42E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.886E+014 hours (3.703E+013 days)
Half-Life from Model Lake : 9.694E+015 hours (4.039E+014 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 8.05e-005 0.137 1000
Water 1.75 1.44e+003 1000
Soil 45.3 2.88e+003 1000
Sediment 53 1.3e+004 0
Persistence Time: 5.62e+003 hr