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CAS Number: 89803-86-1
SMILES : CC1=CC(C(C(C1)c2ccc(cc2)O)C(=O)c3c(c(c(cc3)O)CC=C(C)C)O)c4c(ccc(c4O)C
(=O)C=Cc5c(cc(cc5)O)O)O
CHEM :
MOL FOR: C40 H38 O9
MOL WT : 662.74
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 9.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 916.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 1.72E-024 (Modified Grain method)
Subcooled liquid VP: 6.61E-023 mm Hg (25 deg C, Mod-Grain method)
: 8.81E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.103e-006
log Kow used: 9.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3784e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.13E-033 atm-m3/mole (5.20E-028 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: 1.020E-020 atm-m3/mole (1.033E-015 Pa-m3/mole)
VP: 1.29E-026 mm Hg (source: MPBPVP)
WS: 1.1E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.75 (KowWin est)
Log Kaw used: -30.678 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 40.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4204
Biowin2 (Non-Linear Model) : 0.6864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8597 (months )
Biowin4 (Primary Survey Model) : 2.9194 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5011
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3303
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): 8.81E-021 Pa (6.61E-023 mm Hg)
Log Koa (Koawin est ): 40.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.4E+014
Octanol/air (Koa) model: 6.58E+027
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 = 416.0843 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 418.7443 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 18.509 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 18.391 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.050003 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 18.957 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 18.731 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 6.178E+009 L/kg (MCI method)
Log Koc: 9.791 (MCI method)
Koc : 7.538E+007 L/kg (Kow method)
Log Koc: 7.877 (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 = 2.189 (BCF = 154.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1774 days (HL = 0.006647 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9027)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9027)
log Kow used: 9.75 (estimated)
Volatilization from Water:
Henry LC: 5.13E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.938E+029 hours (1.224E+028 days)
Half-Life from Model Lake : 3.205E+030 hours (1.336E+029 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 4.75e-010 0.209 1000
Water 1.1 1.44e+003 1000
Soil 41.8 2.88e+003 1000
Sediment 57.1 1.3e+004 0
Persistence Time: 6.3e+003 hr