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CAS Number: 98891-96-4

SMILES : CC(CC(=O)OCC1C(C(C(C(O1)Oc2c(cc(cc2)C3=CC(=O)c4c(O3)c(c(c(c4O)OC)O)OC

)OC)O)O)O)(COC(=O))O

CHEM :

MOL FOR: C30 H34 O17

MOL WT : 666.59

------------------------------ 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) = -0.27

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

Boiling Pt (deg C): 836.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.88E-027 (Modified Grain method)

VP (Pa, 25 deg C) : 1.18E-024 (Modified Grain method)

Subcooled liquid VP: 4.55E-023 mm Hg (25 deg C, Mod-Grain method)

: 6.06E-021 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 99.5

log Kow used: -0.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4322e+005 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 : 3.95E-034 atm-m3/mole (4.00E-029 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: 7.828E-029 atm-m3/mole (7.931E-024 Pa-m3/mole)

VP: 8.88E-027 mm Hg (source: MPBPVP)

WS: 99.5 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.27 (KowWin est)

Log Kaw used: -31.792 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 31.522

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.6215

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0653 (months )

Biowin4 (Primary Survey Model) : 4.0119 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.4343

Biowin6 (MITI Non-Linear Model): 0.7330

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2434

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): 6.07E-021 Pa (4.55E-023 mm Hg)

Log Koa (Koawin est ): 31.522

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

Mackay model : 4.95E+014

Octanol/air (Koa) model: 8.17E+018

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 = 300.3326 E-12 cm3/molecule-sec

Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.642 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 : 2640 L/kg (MCI method)

Log Koc: 3.422 (MCI method)

Koc : 2.356 L/kg (Kow method)

Log Koc: 0.372 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.912E+000 L/mol-sec

Kb Half-Life at pH 8: 1.633 days

Kb Half-Life at pH 7: 16.332 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -5.1733 days (HL = 6.71e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9034)

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9034)

log Kow used: -0.27 (estimated)

Volatilization from Water:

Henry LC: 3.95E-034 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.827E+030 hours (1.595E+029 days)

Half-Life from Model Lake : 4.175E+031 hours (1.739E+030 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 1.16e-010 0.644 1000

Water 8.73 1.44e+003 1000

Soil 89.6 2.88e+003 1000

Sediment 1.63 1.3e+004 0

Persistence Time: 2.89e+003 hr

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