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CAS Number: 521-32-4
SMILES : COc1c(cc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O)c4c(cc(c5c4OC(=CC5(=O))c6ccc(c
c6)O)O)O
CHEM :
MOL FOR: C31 H20 O10
MOL WT : 552.50
------------------------------ 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) = 6.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 829.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.44E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.13E-021 (Modified Grain method)
Subcooled liquid VP: 4.33E-020 mm Hg (25 deg C, Mod-Grain method)
: 5.77E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.008998
log Kow used: 6.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0005061 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 : 2.13E-029 atm-m3/mole (2.15E-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: 6.819E-022 atm-m3/mole (6.909E-017 Pa-m3/mole)
VP: 8.44E-024 mm Hg (source: MPBPVP)
WS: 0.009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.02 (KowWin est)
Log Kaw used: -27.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.080
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4730
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0408 (months )
Biowin4 (Primary Survey Model) : 3.4360 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3057
Biowin6 (MITI Non-Linear Model): 0.0168
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1910
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): 5.77E-018 Pa (4.33E-020 mm Hg)
Log Koa (Koawin est ): 33.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.2E+011
Octanol/air (Koa) model: 2.95E+020
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 = 262.3596 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.353 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.000000 E-17 cm3/molecule-sec
Half-Life = 0.055 Days (at 7E11 mol/cm3)
Half-Life = 1.310 Hrs
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 : 5.47E+006 L/kg (MCI method)
Log Koc: 6.738 (MCI method)
Koc : 3.91E+005 L/kg (Kow method)
Log Koc: 5.592 (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 = 3.055 (BCF = 1134 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6446 days (HL = 0.02267 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.024 (BCF = 10.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.024 (BAF = 10.57)
log Kow used: 6.02 (estimated)
Volatilization from Water:
Henry LC: 2.13E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.461E+025 hours (2.692E+024 days)
Half-Life from Model Lake : 7.048E+026 hours (2.937E+025 days)
Removal In Wastewater Treatment:
Total removal: 92.24 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.47 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 3.06e-009 0.56 1000
Water 1.19 1.44e+003 1000
Soil 42.4 2.88e+003 1000
Sediment 56.4 1.3e+004 0
Persistence Time: 6.21e+003 hr