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CAS Number: 1176-88-1

SMILES : COc1c(cc(cc1)C2=C(C(=O)c3c(O2)c(c(c(c3O)OC)OC)OC)OC)OC

CHEM :

MOL FOR: C21 H22 O9

MOL WT : 418.40

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.00

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 535.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 229.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.37E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 3.16E-010 (Modified Grain method)

Subcooled liquid VP: 3.71E-010 mm Hg (25 deg C, Mod-Grain method)

: 4.94E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 46.49

log Kow used: 2.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 36.592 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.25E-015 atm-m3/mole (2.28E-010 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: 2.807E-014 atm-m3/mole (2.844E-009 Pa-m3/mole)

VP: 2.37E-012 mm Hg (source: MPBPVP)

WS: 46.5 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.00 (KowWin est)

Log Kaw used: -13.036 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.036

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1151

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9511 (months )

Biowin4 (Primary Survey Model) : 3.7145 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8493

Biowin6 (MITI Non-Linear Model): 0.5187

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5720

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): 4.95E-008 Pa (3.71E-010 mm Hg)

Log Koa (Koawin est ): 15.036

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 60.6

Octanol/air (Koa) model: 267

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 = 255.1676 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.503 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec

Half-Life = 0.022 Days (at 7E11 mol/cm3)

Half-Life = 31.433 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 : 4.83E+004 L/kg (MCI method)

Log Koc: 4.684 (MCI method)

Koc : 260 L/kg (Kow method)

Log Koc: 2.415 (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 = 0.399 (BCF = 2.504 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1772 days (HL = 0.0665 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.842 (BCF = 6.95)

Log BAF Arnot-Gobas method (upper trophic) = 0.842 (BAF = 6.95)

log Kow used: 2.00 (estimated)

Volatilization from Water:

Henry LC: 2.25E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.323E+011 hours (2.218E+010 days)

Half-Life from Model Lake : 5.807E+012 hours (2.419E+011 days)

Removal In Wastewater Treatment:

Total removal: 2.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.15 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 3.09e-005 0.345 1000

Water 5.87 1.44e+003 1000

Soil 73.1 2.88e+003 1000

Sediment 21 1.3e+004 0

Persistence Time: 3.58e+003 hr

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