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CAS Number: 112209-54-8
SMILES : CC(=O)Oc1c(cc2c(c1)c3c(O2)c(c(c(c3OC(=O)C)OC(=O)C)c4ccc(cc4)O)OC(=O)C
)O
CHEM :
MOL FOR: C26 H20 O11
MOL WT : 508.44
------------------------------ 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) = 3.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 651.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 283.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.27E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.03E-015 (Modified Grain method)
Subcooled liquid VP: 1.64E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.19E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.08376
log Kow used: 3.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6195 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.15E-022 atm-m3/mole (7.25E-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: 1.813E-016 atm-m3/mole (1.837E-011 Pa-m3/mole)
VP: 2.27E-017 mm Hg (source: MPBPVP)
WS: 0.0838 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.92 (KowWin est)
Log Kaw used: -19.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5657
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6911 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1865 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9491
Biowin6 (MITI Non-Linear Model): 0.6749
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9721
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): 2.19E-012 Pa (1.64E-014 mm Hg)
Log Koa (Koawin est ): 23.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E+006
Octanol/air (Koa) model: 6.98E+010
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 = 71.7860 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.788 Hrs
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 : 8.168E+006 L/kg (MCI method)
Log Koc: 6.912 (MCI method)
Koc : 1976 L/kg (Kow method)
Log Koc: 3.296 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.393E+001 L/mol-sec
Kb Half-Life at pH 8: 13.824 hours
Kb Half-Life at pH 7: 5.760 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.253 (BCF = 179.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.0549 days (HL = 8.813e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.826 (BCF = 6.706)
Log BAF Arnot-Gobas method (upper trophic) = 0.826 (BAF = 6.706)
log Kow used: 3.92 (estimated)
Volatilization from Water:
Henry LC: 7.15E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.846E+018 hours (7.693E+016 days)
Half-Life from Model Lake : 2.014E+019 hours (8.393E+017 days)
Removal In Wastewater Treatment:
Total removal: 26.55 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.26 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 2.63e-007 3.58 1000
Water 1.58 900 1000
Soil 40.1 1.8e+003 1000
Sediment 58.3 8.1e+003 0
Persistence Time: 4.1e+003 hr