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CAS Number: 205115-73-7

SMILES : CC(=C)C(=O)CCC(=CCOc1c2c(cc3c1occ3)C=CC(=O)O2)C

CHEM :

MOL FOR: C21 H20 O5

MOL WT : 352.39

------------------------------ 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) = 4.56

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

Boiling Pt (deg C): 496.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 197.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.23E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.97E-008 (Modified Grain method)

Subcooled liquid VP: 3.46E-008 mm Hg (25 deg C, Mod-Grain method)

: 4.62E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7657

log Kow used: 4.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.060845 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 9.53E-011 atm-m3/mole (9.66E-006 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: 3.167E-010 atm-m3/mole (3.209E-005 Pa-m3/mole)

VP: 5.23E-010 mm Hg (source: MPBPVP)

WS: 0.766 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.56 (KowWin est)

Log Kaw used: -8.409 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.969

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8927

Biowin2 (Non-Linear Model) : 0.9798

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4800 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6232 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5252

Biowin6 (MITI Non-Linear Model): 0.2289

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0590

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): 4.61E-006 Pa (3.46E-008 mm Hg)

Log Koa (Koawin est ): 12.969

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

Mackay model : 0.65

Octanol/air (Koa) model: 2.29

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.959

Mackay model : 0.981

Octanol/air (Koa) model: 0.995

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 249.1848 E-12 cm3/molecule-sec

Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.515 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 46.237499 E-17 cm3/molecule-sec

Half-Life = 0.025 Days (at 7E11 mol/cm3)

Half-Life = 35.690 Min

Fraction sorbed to airborne particulates (phi):

0.97 (Junge-Pankow, Mackay avg)

0.995 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9686 L/kg (MCI method)

Log Koc: 3.986 (MCI method)

Koc : 4298 L/kg (Kow method)

Log Koc: 3.633 (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 = 2.675 (BCF = 473.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4806 days (HL = 0.3307 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.132 (BCF = 135.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.132 (BAF = 135.5)

log Kow used: 4.56 (estimated)

Volatilization from Water:

Henry LC: 9.53E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.153E+007 hours (4.805E+005 days)

Half-Life from Model Lake : 1.258E+008 hours (5.242E+006 days)

Removal In Wastewater Treatment:

Total removal: 59.15 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 58.60 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 0.00919 0.377 1000

Water 13.6 900 1000

Soil 78.8 1.8e+003 1000

Sediment 7.62 8.1e+003 0

Persistence Time: 1.39e+003 hr

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