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CAS Number: 5041-81-6

SMILES : c1cc(ccc1C=CC(=O)c2c(cc(cc2)O)O)OC3C(C(C(C(O3)CO)O)O)O

CHEM :

MOL FOR: C21 H22 O9

MOL WT : 418.40

------------------------------ 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) = 0.98

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

Boiling Pt (deg C): 652.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 283.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.97E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 2.63E-017 (Modified Grain method)

Subcooled liquid VP: 1.44E-016 mm Hg (25 deg C, Mod-Grain method)

: 1.92E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1292

log Kow used: 0.98 (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

Phenols, Poly

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

Bond Method : 6.74E-025 atm-m3/mole (6.83E-020 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: 8.394E-023 atm-m3/mole (8.505E-018 Pa-m3/mole)

VP: 1.97E-019 mm Hg (source: MPBPVP)

WS: 1.29E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.98 (KowWin est)

Log Kaw used: -22.560 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.540

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2063

Biowin2 (Non-Linear Model) : 0.8483

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9379 (weeks )

Biowin4 (Primary Survey Model) : 3.8864 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7364

Biowin6 (MITI Non-Linear Model): 0.1382

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4656

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): 1.92E-014 Pa (1.44E-016 mm Hg)

Log Koa (Koawin est ): 23.540

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

Mackay model : 1.56E+008

Octanol/air (Koa) model: 8.51E+010

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 = 282.0558 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 284.7158 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 27.304 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 27.048 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer]

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 : 349.1 L/kg (MCI method)

Log Koc: 2.543 (MCI method)

Koc : 13.77 L/kg (Kow method)

Log Koc: 1.139 (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) = -2.4778 days (HL = 0.003328 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.028 (BCF = 1.067)

Log BAF Arnot-Gobas method (upper trophic) = 0.028 (BAF = 1.067)

log Kow used: 0.98 (estimated)

Volatilization from Water:

Henry LC: 6.74E-025 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.777E+021 hours (7.404E+019 days)

Half-Life from Model Lake : 1.938E+022 hours (8.077E+020 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 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 1.51e-007 0.88 1000

Water 17 360 1000

Soil 82.7 720 1000

Sediment 0.25 3.24e+003 0

Persistence Time: 772 hr

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