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CAS Number: 58-27-5
SMILES : c1cc2C(=O)C=C(C)C(=O)c2cc1
CHEM : 1,4-Naphthalenedione, 2-methyl-
MOL FOR: C11 H8 O2
MOL WT : 172.18
------------------------------ 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) = 2.21
Log Kow (Exper. database match) = 2.20
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0192 (Modified Grain method)
MP (exp database): 107 deg C
Subcooled liquid VP: 0.000915 mm Hg (25 deg C, Mod-Grain method)
: 0.122 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 793.8
log Kow used: 2.20 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 160 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 160 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Quinone/Hydroquinone
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-009 atm-m3/mole (3.13E-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: 4.110E-008 atm-m3/mole (4.164E-003 Pa-m3/mole)
VP: 0.000144 mm Hg (source: MPBPVP)
WS: 794 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.20 (exp database)
Log Kaw used: -6.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.098
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6792
Biowin2 (Non-Linear Model) : 0.4152
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7737 (weeks )
Biowin4 (Primary Survey Model) : 3.5549 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4748
Biowin6 (MITI Non-Linear Model): 0.4379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4825
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): 0.122 Pa (0.000915 mm Hg)
Log Koa (Koawin est ): 9.098
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E-005
Octanol/air (Koa) model: 0.000308
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000887
Mackay model : 0.00196
Octanol/air (Koa) model: 0.024
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.5305 E-12 cm3/molecule-sec
Half-Life = 0.928 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.132 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
Fraction sorbed to airborne particulates (phi):
0.00143 (Junge-Pankow, Mackay avg)
0.024 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 743.9 L/kg (MCI method)
Log Koc: 2.872 (MCI method)
Koc : 1101 L/kg (Kow method)
Log Koc: 3.042 (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 = 0.533 (BCF = 3.416 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1833 days (HL = 0.6557 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.213 (BCF = 16.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.213 (BAF = 16.32)
log Kow used: 2.20 (expkow database)
Volatilization from Water:
Henry LC: 3.09E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.486E+005 hours (1.036E+004 days)
Half-Life from Model Lake : 2.712E+006 hours (1.13E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.38 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 0.0511 11.6 1000
Water 16.8 360 1000
Soil 82.6 720 1000
Sediment 0.462 3.24e+003 0
Persistence Time: 755 hr