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CAS Number: 7715-96-0
SMILES : O=C(C(=O)C(=C1)C)c(c(cc2O)C)c1c2C(C)C
CHEM : 1,2-NAPHTHALENEDIONE, 6-HYDROXY-3,8-DIMETHYL-5-(1-METHYLETHYL)-
MOL FOR: C15 H16 O3
MOL WT : 244.29
------------------------------ 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) = 4.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-005 (Modified Grain method)
Subcooled liquid VP: 3E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.0004 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 26.02
log Kow used: 4.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 62.186 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-012 atm-m3/mole (1.48E-007 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: 1.754E-009 atm-m3/mole (1.777E-004 Pa-m3/mole)
VP: 1.42E-007 mm Hg (source: MPBPVP)
WS: 26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.18 (KowWin est)
Log Kaw used: -10.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.401
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8564
Biowin2 (Non-Linear Model) : 0.8324
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5660 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3979 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0969
Biowin6 (MITI Non-Linear Model): 0.0369
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0560
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): 0.0004 Pa (3E-006 mm Hg)
Log Koa (Koawin est ): 14.401
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0075
Octanol/air (Koa) model: 61.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.213
Mackay model : 0.375
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.8320 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.045 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.294 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.86 L/kg (MCI method)
Log Koc: 1.642 (MCI method)
Koc : 882 L/kg (Kow method)
Log Koc: 2.945 (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 = 2.425 (BCF = 266.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3750 days (HL = 0.4217 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.207 (BCF = 161)
Log BAF Arnot-Gobas method (upper trophic) = 2.207 (BAF = 161.1)
log Kow used: 4.18 (estimated)
Volatilization from Water:
Henry LC: 1.47E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.225E+008 hours (2.594E+007 days)
Half-Life from Model Lake : 6.791E+009 hours (2.83E+008 days)
Removal In Wastewater Treatment:
Total removal: 38.89 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 38.50 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 1.86e-005 1.03 1000
Water 22.5 900 1000
Soil 77.4 1.8e+003 1000
Sediment 0.0899 8.1e+003 0
Persistence Time: 1.44e+003 hr