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CAS Number: 521-34-6
SMILES : COc1ccc(cc1)C2=CC(=O)c3c(O2)c(c(cc3O)O)c4c(ccc(c4)C5=CC(=O)c6c(cc(cc6
O5)OC)O)OC
CHEM :
MOL FOR: C33 H24 O10
MOL WT : 580.55
------------------------------ 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) = 7.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 806.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.36E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 5.81E-021 (Modified Grain method)
Subcooled liquid VP: 2.23E-019 mm Hg (25 deg C, Mod-Grain method)
: 2.98E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0006502
log Kow used: 7.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0003014 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.87E-024 atm-m3/mole (6.96E-019 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: 5.122E-020 atm-m3/mole (5.190E-015 Pa-m3/mole)
VP: 4.36E-023 mm Hg (source: MPBPVP)
WS: 0.00065 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.14 (KowWin est)
Log Kaw used: -21.552 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.691
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4918
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7498 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.4704 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4851
Biowin6 (MITI Non-Linear Model): 0.0402
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1555
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): 2.97E-017 Pa (2.23E-019 mm Hg)
Log Koa (Koawin est ): 28.691
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E+011
Octanol/air (Koa) model: 1.21E+016
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 = 263.7388 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.200 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 : 3.105E+007 L/kg (MCI method)
Log Koc: 7.492 (MCI method)
Koc : 7.551E+005 L/kg (Kow method)
Log Koc: 5.878 (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 = 3.469 (BCF = 2942 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0747 days (HL = 0.842 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.099 (BAF = 125.7)
log Kow used: 7.14 (estimated)
Volatilization from Water:
Henry LC: 6.87E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.053E+020 hours (8.556E+018 days)
Half-Life from Model Lake : 2.24E+021 hours (9.334E+019 days)
Removal In Wastewater Treatment:
Total removal: 93.90 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.12 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 7.62e-005 0.558 1000
Water 0.57 4.32e+003 1000
Soil 51.9 8.64e+003 1000
Sediment 47.5 3.89e+004 0
Persistence Time: 1.49e+004 hr