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CAS Number: 943632-90-4

SMILES : CC=CC1=CC2=C(c3c(CO2)c(c(c(c3O)O)OC)C(=O))C(=O)O1


MOL FOR: C17 H14 O7

MOL WT : 330.30

------------------------------ 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) = 0.65

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

Boiling Pt (deg C): 525.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 224.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.59E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.01E-010 (Modified Grain method)

Subcooled liquid VP: 1.04E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.39E-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): 2266

log Kow used: 0.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5539.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)


Vinyl/Allyl Ethers

Phenols, Poly

Vinyl/Allyl Esters

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

Bond Method : 1.48E-018 atm-m3/mole (1.50E-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: 1.456E-016 atm-m3/mole (1.475E-011 Pa-m3/mole)

VP: 7.59E-013 mm Hg (source: MPBPVP)

WS: 2.27E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.65 (KowWin est)

Log Kaw used: -16.218 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.868

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0653

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6778 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9436 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7735

Biowin6 (MITI Non-Linear Model): 0.5920

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8257

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): 1.39E-008 Pa (1.04E-010 mm Hg)

Log Koa (Koawin est ): 16.868

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

Mackay model : 216

Octanol/air (Koa) model: 1.81E+004

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 = 422.5250 E-12 cm3/molecule-sec

Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.226 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 15.764999 E-17 cm3/molecule-sec

Half-Life = 0.073 Days (at 7E11 mol/cm3)

Half-Life = 1.745 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 : 91.96 L/kg (MCI method)

Log Koc: 1.964 (MCI method)

Koc : 19.44 L/kg (Kow method)

Log Koc: 1.289 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.2164 days (HL = 0.0006076 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9767)

Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9767)

log Kow used: 0.65 (estimated)

Volatilization from Water:

Henry LC: 1.48E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.19E+014 hours (2.996E+013 days)

Half-Life from Model Lake : 7.843E+015 hours (3.268E+014 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 1.61e-007 0.451 1000

Water 17.7 900 1000

Soil 82.2 1.8e+003 1000

Sediment 0.112 8.1e+003 0

Persistence Time: 1.59e+003 hr

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