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CAS Number: 486-62-4
SMILES : COc1ccc(cc1)C2=COc3cc(ccc3C2(=O))OC4C(C(C(C(O4)CO)O)O)O
CHEM :
MOL FOR: C22 H22 O9
MOL WT : 430.41
------------------------------ 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) = 1.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 634.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37E-016 (Modified Grain method)
Subcooled liquid VP: 5.92E-016 mm Hg (25 deg C, Mod-Grain method)
: 7.89E-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): 228
log Kow used: 1.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16844 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.56E-022 atm-m3/mole (4.62E-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: 2.558E-021 atm-m3/mole (2.592E-016 Pa-m3/mole)
VP: 1.03E-018 mm Hg (source: MPBPVP)
WS: 228 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (KowWin est)
Log Kaw used: -19.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.829
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2328
Biowin2 (Non-Linear Model) : 0.9857
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6824 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9440 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9569
Biowin6 (MITI Non-Linear Model): 0.3734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6542
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): 7.89E-014 Pa (5.92E-016 mm Hg)
Log Koa (Koawin est ): 20.829
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.8E+007
Octanol/air (Koa) model: 1.66E+008
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 = 293.2804 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.259 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
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 : 242.2 L/kg (MCI method)
Log Koc: 2.384 (MCI method)
Koc : 8.462 L/kg (Kow method)
Log Koc: 0.927 (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 = -0.449 (BCF = 0.356 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0228 days (HL = 0.09488 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.285 (BCF = 1.929)
Log BAF Arnot-Gobas method (upper trophic) = 0.285 (BAF = 1.929)
log Kow used: 1.10 (estimated)
Volatilization from Water:
Henry LC: 4.56E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.664E+018 hours (1.11E+017 days)
Half-Life from Model Lake : 2.906E+019 hours (1.211E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 1.05e-005 0.656 1000
Water 13.9 900 1000
Soil 85.9 1.8e+003 1000
Sediment 0.194 8.1e+003 0
Persistence Time: 1.73e+003 hr