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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

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