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CAS Number: 94805-82-0

SMILES : CC(=CCc1c(cc2c(c1OC)C=C(C(=O)O2)c3c(cc(cc3)O)O)O)C

CHEM :

MOL FOR: C21 H20 O6

MOL WT : 368.39

------------------------------ 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) = 4.27

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

Boiling Pt (deg C): 567.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 244.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.36E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 3.14E-012 (Modified Grain method)

Subcooled liquid VP: 5.61E-012 mm Hg (25 deg C, Mod-Grain method)

: 7.49E-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): 4.11

log Kow used: 4.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.8961 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols, Poly

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

Bond Method : 7.38E-020 atm-m3/mole (7.48E-015 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: 2.783E-015 atm-m3/mole (2.820E-010 Pa-m3/mole)

VP: 2.36E-014 mm Hg (source: MPBPVP)

WS: 4.11 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.27 (KowWin est)

Log Kaw used: -17.520 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.790

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2804

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5615 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6729 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3386

Biowin6 (MITI Non-Linear Model): 0.0829

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5388

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): 7.48E-010 Pa (5.61E-012 mm Hg)

Log Koa (Koawin est ): 21.790

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

Mackay model : 4.01E+003

Octanol/air (Koa) model: 1.51E+009

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 = 319.7706 E-12 cm3/molecule-sec

Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.083 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec

Half-Life = 0.017 Days (at 7E11 mol/cm3)

Half-Life = 24.197 Min

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 : 1.03E+005 L/kg (MCI method)

Log Koc: 5.013 (MCI method)

Koc : 5996 L/kg (Kow method)

Log Koc: 3.778 (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 = 2.484 (BCF = 305 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9354 days (HL = 0.0116 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: 4.27 (estimated)

Volatilization from Water:

Henry LC: 7.38E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.523E+016 hours (6.345E+014 days)

Half-Life from Model Lake : 1.661E+017 hours (6.921E+015 days)

Removal In Wastewater Treatment:

Total removal: 43.65 percent

Total biodegradation: 0.43 percent

Total sludge adsorption: 43.22 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 9.86e-008 0.268 1000

Water 5.97 900 1000

Soil 62.3 1.8e+003 1000

Sediment 31.7 8.1e+003 0

Persistence Time: 2.64e+003 hr

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