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CAS Number: 71417-57-7
SMILES : COc1c(ccc(c1)C2C(C3=C(c4cc(c(cc24)O)O)Oc5cc(cc(c5C3(=O))O)O)CO)O
CHEM : (5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydrox
ymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
MOL FOR: C25 H20 O9
MOL WT : 464.43
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 716.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.06E-018 (Modified Grain method)
Subcooled liquid VP: 2.71E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.62E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 64.97
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2013 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 : 9.80E-032 atm-m3/mole (9.93E-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: 1.448E-022 atm-m3/mole (1.468E-017 Pa-m3/mole)
VP: 1.54E-020 mm Hg (source: MPBPVP)
WS: 65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -29.397 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.157
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5895
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4011 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5691 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4310
Biowin6 (MITI Non-Linear Model): 0.0735
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5731
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): 3.61E-015 Pa (2.71E-017 mm Hg)
Log Koa (Koawin est ): 32.157
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E+008
Octanol/air (Koa) model: 3.52E+019
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 = 249.5117 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.514 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 6.018E+004 L/kg (MCI method)
Log Koc: 4.779 (MCI method)
Koc : 1520 L/kg (Kow method)
Log Koc: 3.182 (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 = 0.649 (BCF = 4.457 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5624 days (HL = 0.0002739 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.612 (BCF = 4.091)
Log BAF Arnot-Gobas method (upper trophic) = 0.612 (BAF = 4.091)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 9.8E-032 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.288E+028 hours (5.365E+026 days)
Half-Life from Model Lake : 1.405E+029 hours (5.852E+027 days)
Removal In Wastewater Treatment:
Total removal: 4.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.99 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 4.56e-014 0.29 1000
Water 7.26 900 1000
Soil 68.9 1.8e+003 1000
Sediment 23.9 8.1e+003 0
Persistence Time: 2.39e+003 hr