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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:
Quinones
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