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CAS Number: 89803-84-9
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=Cc5ccc(cc5)O)O
CHEM :
MOL FOR: C40 H38 O8
MOL WT : 646.74
------------------------------ 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) = 10.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 881.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 2.3E-023 (Modified Grain method)
Subcooled liquid VP: 8.85E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.475e-007
log Kow used: 10.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7133e-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 : 4.93E-029 atm-m3/mole (5.00E-024 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: 2.689E-019 atm-m3/mole (2.725E-014 Pa-m3/mole)
VP: 1.73E-025 mm Hg (source: MPBPVP)
WS: 5.48E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.23 (KowWin est)
Log Kaw used: -26.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 36.926
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3122
Biowin2 (Non-Linear Model) : 0.5254
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8387 (months )
Biowin4 (Primary Survey Model) : 2.9028 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5095
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5064
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): 1.18E-019 Pa (8.85E-022 mm Hg)
Log Koa (Koawin est ): 36.926
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.54E+013
Octanol/air (Koa) model: 2.07E+024
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 = 415.9443 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 418.6043 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 18.515 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 18.397 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 : 4.714E+009 L/kg (MCI method)
Log Koc: 9.673 (MCI method)
Koc : 9.46E+007 L/kg (Kow method)
Log Koc: 7.976 (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 = 1.954 (BCF = 89.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2497 days (HL = 0.05628 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8995)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8996)
log Kow used: 10.23 (estimated)
Volatilization from Water:
Henry LC: 4.93E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.02E+025 hours (1.258E+024 days)
Half-Life from Model Lake : 3.295E+026 hours (1.373E+025 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 3.45e-007 0.209 1000
Water 1.18 1.44e+003 1000
Soil 42.3 2.88e+003 1000
Sediment 56.5 1.3e+004 0
Persistence Time: 6.22e+003 hr