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CAS Number: 29741-10-4

SMILES : c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

CHEM :

MOL FOR: C21 H18 O12

MOL WT : 462.37

------------------------------ 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) = 0.52

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

Boiling Pt (deg C): 742.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 325.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.07E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 5.43E-021 (Modified Grain method)

Subcooled liquid VP: 1.02E-019 mm Hg (25 deg C, Mod-Grain method)

: 1.36E-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): 4245

log Kow used: 0.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones-acid

Vinyl/Allyl Ethers-acid

Phenols, Poly -acid

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

Bond Method : 1.19E-032 atm-m3/mole (1.20E-027 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: 5.833E-027 atm-m3/mole (5.910E-022 Pa-m3/mole)

VP: 4.07E-023 mm Hg (source: MPBPVP)

WS: 4.25E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.52 (KowWin est)

Log Kaw used: -30.313 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.833

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3470

Biowin2 (Non-Linear Model) : 0.9777

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0437 (weeks )

Biowin4 (Primary Survey Model) : 4.1959 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8130

Biowin6 (MITI Non-Linear Model): 0.1351

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0168

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): 1.36E-017 Pa (1.02E-019 mm Hg)

Log Koa (Koawin est ): 30.833

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

Mackay model : 2.21E+011

Octanol/air (Koa) model: 1.67E+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 = 282.2431 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.285 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 : 2.177 L/kg (Kow method)

Log Koc: 0.338 (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) = -2.9925 days (HL = 0.001017 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.9553)

Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.9553)

log Kow used: 0.52 (estimated)

Volatilization from Water:

Henry LC: 1.19E-032 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.058E+029 hours (4.408E+027 days)

Half-Life from Model Lake : 1.154E+030 hours (4.809E+028 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 5.93e-012 0.675 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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