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CAS Number: 73728-76-4
SMILES : Cc1cc2c3c(coc3c1c4c5c6c(cc4C)C(=C(C(=O)c6co5)O)C(C)C)C(=O)C(=C2C(C)C)
O
CHEM :
MOL FOR: C30 H26 O6
MOL WT : 482.54
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 713.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 312.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.47E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 4.63E-019 (Modified Grain method)
Subcooled liquid VP: 5.87E-018 mm Hg (25 deg C, Mod-Grain method)
: 7.82E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.226e-005
log Kow used: 7.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9178e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-009 atm-m3/mole (2.16E-004 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: 1.797E-016 atm-m3/mole (1.821E-011 Pa-m3/mole)
VP: 3.47E-021 mm Hg (source: MPBPVP)
WS: 1.23E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.93 (KowWin est)
Log Kaw used: -7.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9583
Biowin2 (Non-Linear Model) : 0.2043
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2581 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2290 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1496
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4574
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): 7.83E-016 Pa (5.87E-018 mm Hg)
Log Koa (Koawin est ): 14.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.83E+009
Octanol/air (Koa) model: 240
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 = 168.7432 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.761 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec
Half-Life = 0.042 Days (at 7E11 mol/cm3)
Half-Life = 1.007 Hrs
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 : 3.878E+004 L/kg (MCI method)
Log Koc: 4.589 (MCI method)
Koc : 7.581E+004 L/kg (Kow method)
Log Koc: 4.880 (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 = 3.085 (BCF = 1217 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4488 days (HL = 2.811 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.798 (BCF = 62.84)
Log BAF Arnot-Gobas method (upper trophic) = 2.860 (BAF = 724.1)
log Kow used: 7.93 (estimated)
Volatilization from Water:
Henry LC: 2.13E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.038E+005 hours (2.516E+004 days)
Half-Life from Model Lake : 6.587E+006 hours (2.745E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.0245 0.606 1000
Water 16 900 1000
Soil 77 1.8e+003 1000
Sediment 6.96 8.1e+003 0
Persistence Time: 1.15e+003 hr