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CAS Number: 531-75-9
SMILES : O=C1C=Cc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2O1
CHEM : 2H-1-Benzopyran-2-one, 6-( -D-glucopyranosyloxy)-7-hydroxy-
MOL FOR: C15 H16 O9
MOL WT : 340.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -1.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.88E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 5.17E-014 (Modified Grain method)
MP (exp database): 205 dec deg C
Subcooled liquid VP: 3.12E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.15E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.06e+005
log Kow used: -1.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-022 atm-m3/mole (1.56E-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: 8.433E-022 atm-m3/mole (8.545E-017 Pa-m3/mole)
VP: 3.88E-016 mm Hg (source: MPBPVP)
WS: 2.06E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.71 (KowWin est)
Log Kaw used: -20.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.491
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2950
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2169 (weeks )
Biowin4 (Primary Survey Model) : 4.2106 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0894
Biowin6 (MITI Non-Linear Model): 0.7208
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4258
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.16E-012 Pa (3.12E-014 mm Hg)
Log Koa (Koawin est ): 18.491
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E+005
Octanol/air (Koa) model: 7.6E+005
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 = 101.4083 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.266 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.1671 L/kg (Kow method)
Log Koc: -0.777 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.6209 days (HL = 0.0002394 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -1.71 (estimated)
Volatilization from Water:
Henry LC: 1.54E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.013E+018 hours (2.922E+017 days)
Half-Life from Model Lake : 7.651E+019 hours (3.188E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 4.36e-008 2.12 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr