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CAS Number: 14813-29-7

SMILES : CC(=O)Oc1cc2c(c(c1)OC(=O)C)C(=O)C(=C(O2)c3cc(c(c(c3)OC(=O)C)OC(=O)C)O

C(=O)C)OC(=O)C

CHEM :

MOL FOR: C27 H22 O14

MOL WT : 570.47

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.45

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

Boiling Pt (deg C): 638.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 277.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.6E-012 (Modified Grain method)

Subcooled liquid VP: 7.27E-012 mm Hg (25 deg C, Mod-Grain method)

: 9.69E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.032

log Kow used: 2.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 27.187 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Esters

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

Bond Method : 1.22E-018 atm-m3/mole (1.23E-013 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: 4.433E-015 atm-m3/mole (4.492E-010 Pa-m3/mole)

VP: 1.2E-014 mm Hg (source: MPBPVP)

WS: 2.03 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.45 (KowWin est)

Log Kaw used: -16.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.752

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.6598

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6992 (weeks-months)

Biowin4 (Primary Survey Model) : 4.4534 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.4257

Biowin6 (MITI Non-Linear Model): 0.9703

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7942

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): 9.69E-010 Pa (7.27E-012 mm Hg)

Log Koa (Koawin est ): 18.752

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

Mackay model : 3.09E+003

Octanol/air (Koa) model: 1.39E+006

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 = 61.0358 E-12 cm3/molecule-sec

Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.103 Hrs

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

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 : 1.523E+006 L/kg (MCI method)

Log Koc: 6.183 (MCI method)

Koc : 251.5 L/kg (Kow method)

Log Koc: 2.401 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.309E+001 L/mol-sec

Kb Half-Life at pH 8: 5.819 hours

Kb Half-Life at pH 7: 2.425 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.698 (BCF = 4.985 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -4.8817 days (HL = 1.313e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.551 (BCF = 3.552)

Log BAF Arnot-Gobas method (upper trophic) = 0.551 (BAF = 3.552)

log Kow used: 2.45 (estimated)

Volatilization from Water:

Henry LC: 1.22E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.146E+015 hours (4.776E+013 days)

Half-Life from Model Lake : 1.25E+016 hours (5.21E+014 days)

Removal In Wastewater Treatment:

Total removal: 2.96 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.86 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 1.03e-006 1.61 1000

Water 2.01 900 1000

Soil 42.3 1.8e+003 1000

Sediment 55.7 8.1e+003 0

Persistence Time: 3.89e+003 hr

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