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CAS Num: 010236-47-2
SMILES : O4C(C)C(O)C(O)C(O)C4OC5C(O)C(O)C(CO)OC5Oc1cc(O)c2C(=O)CC(c3ccc(O)cc3)
Oc2c1
CHEM : 4H-1-Benzopyran-4-one, 7-[[2-o-(6-deoxy-à-L-mannopyranosyl)- -D-gluco
pyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyp
MOL FOR: C27 H32 O14
MOL WT : 580.55
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.52
Log Kow (Exper. database match) = -0.44
Exper. Ref: PERRISSOUD,D & TESTA,B (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 843.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.01E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 9.35E-022 (Modified Grain method)
MP (exp database): 83 deg C
Subcooled liquid VP: 2.51E-023 mm Hg (25 deg C, Mod-Grain method)
: 3.35E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1946
log Kow used: -0.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1000 mg/L (40 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.56E-032 atm-m3/mole (7.66E-027 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: 2.752E-027 atm-m3/mole (2.788E-022 Pa-m3/mole)
VP: 7.01E-024 mm Hg (source: MPBPVP)
WS: 1.95E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.44 (exp database)
Log Kaw used: -29.510 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8837
Biowin2 (Non-Linear Model) : 0.0495
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8241 (weeks )
Biowin4 (Primary Survey Model) : 3.9690 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8265
Biowin6 (MITI Non-Linear Model): 0.0241
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6679
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): 3.35E-021 Pa (2.51E-023 mm Hg)
Log Koa (Koawin est ): 29.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.96E+014
Octanol/air (Koa) model: 2.88E+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 = 371.5154 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.729 Min
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 : 663.5 L/kg (MCI method)
Log Koc: 2.822 (MCI method)
Koc : 1.691 L/kg (Kow method)
Log Koc: 0.228 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5722 days (HL = 0.0002678 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9)
log Kow used: -0.44 (expkow database)
Volatilization from Water:
Henry LC: 7.56E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.866E+028 hours (7.775E+026 days)
Half-Life from Model Lake : 2.036E+029 hours (8.482E+027 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.04e-010 0.691 1000
Water 16.5 360 1000
Soil 83.1 720 1000
Sediment 0.411 3.24e+003 0
Persistence Time: 779 hr