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CAS Number: 149184-19-0

SMILES : c1cc2c3c(c1)C(=O)C(=Cc3c(cc2)c4ccc(cc4)O)O

CHEM :

MOL FOR: C19 H12 O3

MOL WT : 288.31

------------------------------ 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) = 3.78

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

Boiling Pt (deg C): 515.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.04E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 6.72E-011 (Modified Grain method)

Subcooled liquid VP: 6.11E-011 mm Hg (25 deg C, Mod-Grain method)

: 8.14E-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): 2.482

log Kow used: 3.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.85424 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 1.02E-012 atm-m3/mole (1.03E-007 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: 7.703E-014 atm-m3/mole (7.805E-009 Pa-m3/mole)

VP: 5.04E-013 mm Hg (source: MPBPVP)

WS: 2.48 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.78 (KowWin est)

Log Kaw used: -10.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.160

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8917

Biowin2 (Non-Linear Model) : 0.6197

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7559 (weeks )

Biowin4 (Primary Survey Model) : 3.5787 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2777

Biowin6 (MITI Non-Linear Model): 0.0862

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2747

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): 8.15E-009 Pa (6.11E-011 mm Hg)

Log Koa (Koawin est ): 14.160

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

Mackay model : 368

Octanol/air (Koa) model: 35.5

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 = 68.5274 E-12 cm3/molecule-sec

Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.873 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

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 : 4046 L/kg (MCI method)

Log Koc: 3.607 (MCI method)

Koc : 926.7 L/kg (Kow method)

Log Koc: 2.967 (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 = 1.579 (BCF = 37.94 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2670 days (HL = 0.5407 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.227 (BCF = 168.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.227 (BAF = 168.6)

log Kow used: 3.78 (estimated)

Volatilization from Water:

Henry LC: 1.02E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.746E+008 hours (4.061E+007 days)

Half-Life from Model Lake : 1.063E+010 hours (4.43E+008 days)

Removal In Wastewater Treatment:

Total removal: 21.12 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 20.87 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 0.144 2.91 1000

Water 19.8 360 1000

Soil 77.6 720 1000

Sediment 2.49 3.24e+003 0

Persistence Time: 592 hr

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