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CAS Number: 481-42-5

SMILES : O=C1c2c(cccc2O)C(=O)C(=C1)C

CHEM : 1,4-Naphthalenedione, 5-hydroxy-2-methyl-

MOL FOR: C11 H8 O3

MOL WT : 188.18

------------------------------ 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) = 2.50

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

Boiling Pt (deg C): 351.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 125.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.84E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00131 (Modified Grain method)

MP (exp database): 78.5 deg C

Subcooled liquid VP: 3.18E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00423 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1385

log Kow used: 2.50 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 300 mg/L (15 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4970.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Quinone/Hydroquinone

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

Bond Method : 4.04E-010 atm-m3/mole (4.10E-005 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: 1.759E-009 atm-m3/mole (1.782E-004 Pa-m3/mole)

VP: 9.84E-006 mm Hg (source: MPBPVP)

WS: 1.39E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.50 (KowWin est)

Log Kaw used: -7.782 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.282

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7874

Biowin2 (Non-Linear Model) : 0.5840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7947 (weeks )

Biowin4 (Primary Survey Model) : 3.5715 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4833

Biowin6 (MITI Non-Linear Model): 0.4150

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3064

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): 0.00424 Pa (3.18E-005 mm Hg)

Log Koa (Koawin est ): 10.282

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

Mackay model : 0.000708

Octanol/air (Koa) model: 0.0047

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0249

Mackay model : 0.0536

Octanol/air (Koa) model: 0.273

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.7269 E-12 cm3/molecule-sec

Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.410 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0392 (Junge-Pankow, Mackay avg)

0.273 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 975 L/kg (MCI method)

Log Koc: 2.989 (MCI method)

Koc : 2369 L/kg (Kow method)

Log Koc: 3.375 (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 = 0.735 (BCF = 5.428 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8697 days (HL = 0.135 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.304 (BCF = 20.13)

Log BAF Arnot-Gobas method (upper trophic) = 1.304 (BAF = 20.13)

log Kow used: 2.50 (estimated)

Volatilization from Water:

Henry LC: 4.04E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.988E+006 hours (8.283E+004 days)

Half-Life from Model Lake : 2.169E+007 hours (9.036E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.10 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.99 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 0.00703 7.47 1000

Water 16.4 360 1000

Soil 83.1 720 1000

Sediment 0.566 3.24e+003 0

Persistence Time: 777 hr

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