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CAS Number: 521-62-0
SMILES : Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)C2(=O)
CHEM :
MOL FOR: C21 H20 O9
MOL WT : 416.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 652.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 283.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 2.62E-017 (Modified Grain method)
Subcooled liquid VP: 1.43E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.91E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.437
log Kow used: 2.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30495 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.51E-022 atm-m3/mole (3.56E-017 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: 1.677E-020 atm-m3/mole (1.699E-015 Pa-m3/mole)
VP: 1.97E-019 mm Hg (source: MPBPVP)
WS: 6.44 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (KowWin est)
Log Kaw used: -19.843 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.243
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1100
Biowin2 (Non-Linear Model) : 0.6806
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6851 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6691 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6544
Biowin6 (MITI Non-Linear Model): 0.0785
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1030
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): 1.91E-014 Pa (1.43E-016 mm Hg)
Log Koa (Koawin est ): 22.243
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E+008
Octanol/air (Koa) model: 4.3E+009
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 = 229.7684 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.559 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 405.8 L/kg (MCI method)
Log Koc: 2.608 (MCI method)
Koc : 425.1 L/kg (Kow method)
Log Koc: 2.629 (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 = 0.662 (BCF = 4.595 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1428 days (HL = 0.0007199 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.537 (BCF = 3.442)
Log BAF Arnot-Gobas method (upper trophic) = 0.537 (BAF = 3.442)
log Kow used: 2.40 (estimated)
Volatilization from Water:
Henry LC: 3.51E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.404E+018 hours (1.418E+017 days)
Half-Life from Model Lake : 3.713E+019 hours (1.547E+018 days)
Removal In Wastewater Treatment:
Total removal: 2.84 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.74 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 3.4e-005 1.12 1000
Water 12.9 900 1000
Soil 86.8 1.8e+003 1000
Sediment 0.29 8.1e+003 0
Persistence Time: 1.78e+003 hr