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CAS Number: 130-15-4

SMILES : c1cc2C(=O)C=CC(=O)c2cc1

CHEM : 1,4-Naphthalenedione

MOL FOR: C10 H6 O2

MOL WT : 158.16

------------------------------ 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) = 1.66

Log Kow (Exper. database match) = 1.71

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

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

Boiling Pt (deg C): 301.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000169 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0225 (Modified Grain method)

MP (exp database): 128.5 deg C

Subcooled liquid VP: 0.00183 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2417

log Kow used: 1.71 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 307.95 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 1.97E-009 atm-m3/mole (1.99E-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: 1.455E-008 atm-m3/mole (1.474E-003 Pa-m3/mole)

VP: 0.000169 mm Hg (source: MPBPVP)

WS: 2.42E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.71 (exp database)

Log Kaw used: -7.094 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.804

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6859

Biowin2 (Non-Linear Model) : 0.4643

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8047 (weeks )

Biowin4 (Primary Survey Model) : 3.5751 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5223

Biowin6 (MITI Non-Linear Model): 0.5410

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4765

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): 0.244 Pa (0.00183 mm Hg)

Log Koa (Koawin est ): 8.804

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

Mackay model : 1.23E-005

Octanol/air (Koa) model: 0.000156

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000444

Mackay model : 0.000983

Octanol/air (Koa) model: 0.0124

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.0052 E-12 cm3/molecule-sec

Half-Life = 3.559 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 42.710 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):

0.000713 (Junge-Pankow, Mackay avg)

0.0124 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 454.4 L/kg (MCI method)

Log Koc: 2.657 (MCI method)

Koc : 589.9 L/kg (Kow method)

Log Koc: 2.771 (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 = 0.210 (BCF = 1.622 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4442 days (HL = 0.3596 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.768 (BCF = 5.856)

Log BAF Arnot-Gobas method (upper trophic) = 0.768 (BAF = 5.856)

log Kow used: 1.71 (expkow database)

Volatilization from Water:

Henry LC: 1.97E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.738E+005 hours (1.557E+004 days)

Half-Life from Model Lake : 4.078E+006 hours (1.699E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.05 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.96 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 0.0342 54.2 1000

Water 16.9 360 1000

Soil 82.8 720 1000

Sediment 0.307 3.24e+003 0

Persistence Time: 770 hr

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