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CAS Number: 469-32-9

SMILES : c1c(cc(c(c1O)O)O)C(=O)OCC(C(C(COC(=O)c2cc(c(c(c2)O)O)O)(C(=O))O)O)O

CHEM :

MOL FOR: C20 H20 O14

MOL WT : 484.37

------------------------------ 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) = -0.70

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

Boiling Pt (deg C): 725.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 317.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.01E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 2.67E-020 (Modified Grain method)

Subcooled liquid VP: 3.99E-019 mm Hg (25 deg C, Mod-Grain method)

: 5.31E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.356e+004

log Kow used: -0.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 46152 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

Esters

Phenols, Poly

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

Bond Method : 1.24E-038 atm-m3/mole (1.26E-033 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: 9.447E-027 atm-m3/mole (9.572E-022 Pa-m3/mole)

VP: 2.01E-022 mm Hg (source: MPBPVP)

WS: 1.36E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.70 (KowWin est)

Log Kaw used: -36.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 35.595

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.9783

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8776 (weeks )

Biowin4 (Primary Survey Model) : 4.1471 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1756

Biowin6 (MITI Non-Linear Model): 0.9344

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0565

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 5.32E-017 Pa (3.99E-019 mm Hg)

Log Koa (Koawin est ): 35.595

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

Mackay model : 5.64E+010

Octanol/air (Koa) model: 9.66E+022

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 = 293.1666 E-12 cm3/molecule-sec

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

Half-Life = 26.269 Min

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 : 26.45 L/kg (MCI method)

Log Koc: 1.423 (MCI method)

Koc : 2.268 L/kg (Kow method)

Log Koc: 0.356 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.851E-002 L/mol-sec

Kb Half-Life at pH 8: 1.186 years

Kb Half-Life at pH 7: 11.864 years

(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) = -7.6508 days (HL = 2.235e-008 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)

log Kow used: -0.70 (estimated)

Volatilization from Water:

Henry LC: 1.24E-038 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.039E+035 hours (4.33E+033 days)

Half-Life from Model Lake : 1.134E+036 hours (4.723E+034 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 1.39e-018 0.876 1000

Water 25.1 360 1000

Soil 74.9 720 1000

Sediment 0.0736 3.24e+003 0

Persistence Time: 688 hr

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