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CAS Number: 84323-16-0
SMILES : CC1=CC(C(C(C1)c2c(cc(cc2)O)O)C(=O)c3c(cc(cc3)O)O)c4c(cc5c(c4)cc(o5)c6
cc(cc(c6)O)O)O
CHEM :
MOL FOR: C34 H28 O9
MOL WT : 580.60
------------------------------ 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) = 7.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 862.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.5E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1E-022 (Modified Grain method)
Subcooled liquid VP: 3.84E-021 mm Hg (25 deg C, Mod-Grain method)
: 5.12E-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): 0.0005071
log Kow used: 7.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8013e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-034 atm-m3/mole (2.02E-029 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: 1.130E-021 atm-m3/mole (1.145E-016 Pa-m3/mole)
VP: 7.5E-025 mm Hg (source: MPBPVP)
WS: 0.000507 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.27 (KowWin est)
Log Kaw used: -32.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 39.360
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3980
Biowin2 (Non-Linear Model) : 0.8612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1386 (months )
Biowin4 (Primary Survey Model) : 3.1286 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3299
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5323
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): 5.12E-019 Pa (3.84E-021 mm Hg)
Log Koa (Koawin est ): 39.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.86E+012
Octanol/air (Koa) model: 5.62E+026
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 = 508.2383 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.153 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
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 : 2.947E+009 L/kg (MCI method)
Log Koc: 9.469 (MCI method)
Koc : 2.041E+006 L/kg (Kow method)
Log Koc: 6.310 (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 = 3.407 (BCF = 2552 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4195 days (HL = 0.0003806 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.514 (BCF = 3.267)
Log BAF Arnot-Gobas method (upper trophic) = 0.514 (BAF = 3.268)
log Kow used: 7.27 (estimated)
Volatilization from Water:
Henry LC: 1.99E-034 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.089E+030 hours (2.954E+029 days)
Half-Life from Model Lake : 7.734E+031 hours (3.222E+030 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 3.16e-013 0.282 1000
Water 1.07 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.33e+003 hr