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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