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CAS Number: 552-59-0

SMILES : c12OC=C(c3ccc(O)cc3)C(=O)c1c(O)cc(OC)c2

CHEM :

MOL FOR: C16 H12 O5

MOL WT : 284.27

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.41

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

Boiling Pt (deg C): 453.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 190.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.42E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 8.56E-009 (Modified Grain method)

MP (exp database): 239.5 deg C

Subcooled liquid VP: 1.34E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.78E-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): 71.1

log Kow used: 3.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 326.28 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 2.91E-014 atm-m3/mole (2.95E-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: 3.377E-013 atm-m3/mole (3.422E-008 Pa-m3/mole)

VP: 6.42E-011 mm Hg (source: MPBPVP)

WS: 71.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.41 (KowWin est)

Log Kaw used: -11.925 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.335

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1145

Biowin2 (Non-Linear Model) : 0.9921

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5450 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6490 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5590

Biowin6 (MITI Non-Linear Model): 0.3878

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2360

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): 1.79E-006 Pa (1.34E-008 mm Hg)

Log Koa (Koawin est ): 15.335

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

Mackay model : 1.68

Octanol/air (Koa) model: 531

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.984

Mackay model : 0.993

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 231.5246 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.554 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.988 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1523 L/kg (MCI method)

Log Koc: 3.183 (MCI method)

Koc : 2834 L/kg (Kow method)

Log Koc: 3.452 (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 = 1.329 (BCF = 21.33 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8994 days (HL = 0.1261 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.648 (BCF = 44.42)

Log BAF Arnot-Gobas method (upper trophic) = 1.648 (BAF = 44.42)

log Kow used: 3.41 (estimated)

Volatilization from Water:

Henry LC: 2.91E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.392E+010 hours (1.413E+009 days)

Half-Life from Model Lake : 3.701E+011 hours (1.542E+010 days)

Removal In Wastewater Treatment:

Total removal: 11.14 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.97 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 6.93e-005 0.779 1000

Water 11.5 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.984 8.1e+003 0

Persistence Time: 1.84e+003 hr

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