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CAS Number: 94390-15-5

SMILES : CC(=CCc1c(ccc2c1oc3c2C(=O)Oc4c3ccc(c4)O)O)C

CHEM :

MOL FOR: C20 H16 O5

MOL WT : 336.35

------------------------------ 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) = 3.93

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

Boiling Pt (deg C): 548.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 235.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.17E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.56E-011 (Modified Grain method)

Subcooled liquid VP: 2.15E-011 mm Hg (25 deg C, Mod-Grain method)

: 2.87E-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): 0.9815

log Kow used: 3.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.457 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 : 1.68E-014 atm-m3/mole (1.70E-009 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: 5.276E-014 atm-m3/mole (5.346E-009 Pa-m3/mole)

VP: 1.17E-013 mm Hg (source: MPBPVP)

WS: 0.982 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.93 (KowWin est)

Log Kaw used: -12.163 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.093

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0479

Biowin2 (Non-Linear Model) : 0.9910

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6340 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6023 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1761

Biowin6 (MITI Non-Linear Model): 0.0385

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3378

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): 2.87E-009 Pa (2.15E-011 mm Hg)

Log Koa (Koawin est ): 16.093

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

Mackay model : 1.05E+003

Octanol/air (Koa) model: 3.04E+003

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 = 266.6746 E-12 cm3/molecule-sec

Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.878 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 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 : 2.19E+005 L/kg (MCI method)

Log Koc: 5.340 (MCI method)

Koc : 2328 L/kg (Kow method)

Log Koc: 3.367 (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 = 2.257 (BCF = 180.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.1623 days (HL = 0.0006883 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.827 (BCF = 6.708)

Log BAF Arnot-Gobas method (upper trophic) = 0.827 (BAF = 6.708)

log Kow used: 3.93 (estimated)

Volatilization from Water:

Henry LC: 1.68E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.391E+010 hours (2.663E+009 days)

Half-Life from Model Lake : 6.973E+011 hours (2.905E+010 days)

Removal In Wastewater Treatment:

Total removal: 26.97 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 26.68 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 0.00305 0.384 1000

Water 4.71 900 1000

Soil 48.9 1.8e+003 1000

Sediment 46.4 8.1e+003 0

Persistence Time: 2.66e+003 hr

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