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CAS Number: 5786-54-9

SMILES : c1cc(ccc1C=C2C(=O)c3c(O2)cc(cc3)O)O

CHEM :

MOL FOR: C15 H10 O4

MOL WT : 254.24

------------------------------ 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) = 2.55

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

Boiling Pt (deg C): 429.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 179.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.1E-007 (Modified Grain method)

Subcooled liquid VP: 6.4E-008 mm Hg (25 deg C, Mod-Grain method)

: 8.53E-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): 568.4

log Kow used: 2.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 620.15 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 2.77E-015 atm-m3/mole (2.80E-010 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: 9.240E-013 atm-m3/mole (9.363E-008 Pa-m3/mole)

VP: 1.57E-009 mm Hg (source: MPBPVP)

WS: 568 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.55 (KowWin est)

Log Kaw used: -12.946 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.496

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9969

Biowin2 (Non-Linear Model) : 0.9531

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6695 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6152 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4609

Biowin6 (MITI Non-Linear Model): 0.3076

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0421

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): 8.53E-006 Pa (6.4E-008 mm Hg)

Log Koa (Koawin est ): 15.496

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

Mackay model : 0.352

Octanol/air (Koa) model: 769

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.927

Mackay model : 0.966

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 230.6950 E-12 cm3/molecule-sec

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

Half-Life = 0.556 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):

0.946 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2283 L/kg (MCI method)

Log Koc: 3.358 (MCI method)

Koc : 833.3 L/kg (Kow method)

Log Koc: 2.921 (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 = 0.763 (BCF = 5.793 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9954 days (HL = 0.1011 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.272 (BCF = 18.69)

Log BAF Arnot-Gobas method (upper trophic) = 1.272 (BAF = 18.69)

log Kow used: 2.55 (estimated)

Volatilization from Water:

Henry LC: 2.77E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.37E+011 hours (1.404E+010 days)

Half-Life from Model Lake : 3.677E+012 hours (1.532E+011 days)

Removal In Wastewater Treatment:

Total removal: 3.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.14 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 3.64e-007 0.781 1000

Water 11.3 900 1000

Soil 87.3 1.8e+003 1000

Sediment 1.46 8.1e+003 0

Persistence Time: 1.86e+003 hr

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