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CAS Number: 19202-36-9
SMILES : c52OC(c6ccc(O)cc6)=CC(=O)c5c(O)c(Oc1ccc(C3=CC(=O)c4c(O)cc(O)cc4O3)cc1
)c(O)c2
CHEM : 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hyd
roxyphenyl)chromen-4-one
MOL FOR: C30 H18 O10
MOL WT : 538.47
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 803.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.56E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 7.41E-021 (Modified Grain method)
Subcooled liquid VP: 2.85E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.8E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03816
log Kow used: 5.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0021803 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 : 1.02E-028 atm-m3/mole (1.04E-023 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: 1.032E-021 atm-m3/mole (1.046E-016 Pa-m3/mole)
VP: 5.56E-023 mm Hg (source: MPBPVP)
WS: 0.0382 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.39 (KowWin est)
Log Kaw used: -26.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.770
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4796
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0718 (months )
Biowin4 (Primary Survey Model) : 3.4562 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3553
Biowin6 (MITI Non-Linear Model): 0.0276
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2068
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): 3.8E-017 Pa (2.85E-019 mm Hg)
Log Koa (Koawin est ): 31.770
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E+010
Octanol/air (Koa) model: 1.45E+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 = 261.5300 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.446 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.000000 E-17 cm3/molecule-sec
Half-Life = 0.055 Days (at 7E11 mol/cm3)
Half-Life = 1.310 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 : 3.128E+006 L/kg (MCI method)
Log Koc: 6.495 (MCI method)
Koc : 1.753E+005 L/kg (Kow method)
Log Koc: 5.244 (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 = 2.640 (BCF = 436.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7804 days (HL = 0.01658 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.085 (BCF = 12.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.085 (BAF = 12.15)
log Kow used: 5.39 (estimated)
Volatilization from Water:
Henry LC: 1.02E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.332E+025 hours (5.55E+023 days)
Half-Life from Model Lake : 1.453E+026 hours (6.054E+024 days)
Removal In Wastewater Treatment:
Total removal: 86.73 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 85.99 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 2.25e-009 0.561 1000
Water 1.27 1.44e+003 1000
Soil 42.9 2.88e+003 1000
Sediment 55.8 1.3e+004 0
Persistence Time: 6.13e+003 hr