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CAS Number: 74175-82-9

SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)C(CO3)c4c(cc(cc4)O)O)C

CHEM :

MOL FOR: C20 H18 O6

MOL WT : 354.36

------------------------------ 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) = 4.28

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

Boiling Pt (deg C): 531.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 227.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.55E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 6.07E-011 (Modified Grain method)

Subcooled liquid VP: 6.76E-011 mm Hg (25 deg C, Mod-Grain method)

: 9.01E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.945

log Kow used: 4.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22.241 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 8.15E-019 atm-m3/mole (8.26E-014 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: 4.290E-014 atm-m3/mole (4.347E-009 Pa-m3/mole)

VP: 4.55E-013 mm Hg (source: MPBPVP)

WS: 4.95 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.28 (KowWin est)

Log Kaw used: -16.477 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.757

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0677

Biowin2 (Non-Linear Model) : 0.9734

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1595 (months )

Biowin4 (Primary Survey Model) : 3.3656 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4825

Biowin6 (MITI Non-Linear Model): 0.2166

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1811

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): 9.01E-009 Pa (6.76E-011 mm Hg)

Log Koa (Koawin est ): 20.757

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

Mackay model : 333

Octanol/air (Koa) model: 1.4E+008

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 = 285.0844 E-12 cm3/molecule-sec

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

Half-Life = 27.013 Min

Ozone Reaction:

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

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 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 : 1.648E+004 L/kg (MCI method)

Log Koc: 4.217 (MCI method)

Koc : 1.26E+004 L/kg (Kow method)

Log Koc: 4.100 (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 = 1.903 (BCF = 80 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9603 days (HL = 0.01096 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)

log Kow used: 4.28 (estimated)

Volatilization from Water:

Henry LC: 8.15E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.352E+015 hours (5.635E+013 days)

Half-Life from Model Lake : 1.475E+016 hours (6.147E+014 days)

Removal In Wastewater Treatment:

Total removal: 44.19 percent

Total biodegradation: 0.43 percent

Total sludge adsorption: 43.76 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 6.95e-008 0.843 1000

Water 7.43 1.44e+003 1000

Soil 83.2 2.88e+003 1000

Sediment 9.34 1.3e+004 0

Persistence Time: 3.15e+003 hr

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