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CAS Number: 83-72-7

SMILES : c1ccc2C(=O)C=C(O)C(=O)c2c1

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

MOL FOR: C10 H6 O3

MOL WT : 174.16

------------------------------ 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) = 0.78

Log Kow (Exper. database match) = 1.38

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 357.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.19E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 6.92E-006 (Modified Grain method)

MP (exp database): 195.5 dec deg C

Subcooled liquid VP: 3.22E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00043 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3895

log Kow used: 1.38 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 339.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Quinone/Hydroquinone

Vinyl/Allyl Alcohols

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

Bond Method : 2.44E-009 atm-m3/mole (2.47E-004 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: 3.053E-012 atm-m3/mole (3.094E-007 Pa-m3/mole)

VP: 5.19E-008 mm Hg (source: MPBPVP)

WS: 3.9E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.38 (exp database)

Log Kaw used: -7.001 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.381

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8370

Biowin2 (Non-Linear Model) : 0.6786

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9293 (weeks )

Biowin4 (Primary Survey Model) : 3.6815 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6297

Biowin6 (MITI Non-Linear Model): 0.6633

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2702

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000429 Pa (3.22E-006 mm Hg)

Log Koa (Koawin est ): 8.381

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

Mackay model : 0.00699

Octanol/air (Koa) model: 5.9E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.202

Mackay model : 0.359

Octanol/air (Koa) model: 0.0047

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.5345 E-12 cm3/molecule-sec

Half-Life = 0.927 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.128 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.28 (Junge-Pankow, Mackay avg)

0.0047 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 35.78 L/kg (MCI method)

Log Koc: 1.554 (MCI method)

Koc : 150.2 L/kg (Kow method)

Log Koc: 2.177 (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 = -0.008 (BCF = 0.9827 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7470 days (HL = 0.179 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.489 (BCF = 3.08)

Log BAF Arnot-Gobas method (upper trophic) = 0.489 (BAF = 3.08)

log Kow used: 1.38 (expkow database)

Volatilization from Water:

Henry LC: 2.44E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.167E+005 hours (1.319E+004 days)

Half-Life from Model Lake : 3.455E+006 hours (1.439E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.123 19.5 1000

Water 24.1 360 1000

Soil 75.7 720 1000

Sediment 0.0798 3.24e+003 0

Persistence Time: 672 hr

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