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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