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CAS Number: 84323-20-6
SMILES : CC(=O)OC1C(C(OC(C1OC(=O)C)Oc2cc(c3c(c2)OC(=CC3(=O))c4ccc(cc4)O)O)CO)O
CHEM :
MOL FOR: C25 H24 O12
MOL WT : 516.46
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 682.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 297.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.85E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 7.8E-018 (Modified Grain method)
Subcooled liquid VP: 6.47E-017 mm Hg (25 deg C, Mod-Grain method)
: 8.63E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.51
log Kow used: 2.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14289 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.45E-028 atm-m3/mole (4.51E-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: 1.558E-021 atm-m3/mole (1.579E-016 Pa-m3/mole)
VP: 5.85E-020 mm Hg (source: MPBPVP)
WS: 25.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.25 (KowWin est)
Log Kaw used: -25.740 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.990
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3224
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6236 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0211 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9915
Biowin6 (MITI Non-Linear Model): 0.3625
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7316
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): 8.63E-015 Pa (6.47E-017 mm Hg)
Log Koa (Koawin est ): 27.990
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.48E+008
Octanol/air (Koa) model: 2.4E+015
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 = 281.3820 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.369 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
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 : 58.36 L/kg (Kow method)
Log Koc: 1.766 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.363E-002 L/mol-sec
Kb Half-Life at pH 8: 85.678 days
Kb Half-Life at pH 7: 2.346 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.312 (BCF = 2.049 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1847 days (HL = 0.0006536 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.496 (BCF = 3.13)
Log BAF Arnot-Gobas method (upper trophic) = 0.496 (BAF = 3.13)
log Kow used: 2.25 (estimated)
Volatilization from Water:
Henry LC: 4.45E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.99E+024 hours (1.246E+023 days)
Half-Life from Model Lake : 3.262E+025 hours (1.359E+024 days)
Removal In Wastewater Treatment:
Total removal: 2.55 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.46 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 1.62e-010 0.677 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr