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CAS Number: 17471-49-7
SMILES : c(ccc1C(C2(=O))(C)C)cc1C(C2(=O))(C)C
CHEM : 2,3-NAPHTHALENEDIONE, 1,4-DIHYDRO-1,1,4,4-TETRAMETHYL-
MOL FOR: C14 H16 O2
MOL WT : 216.28
------------------------------ 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) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00667 (Modified Grain method)
Subcooled liquid VP: 0.000359 mm Hg (25 deg C, Mod-Grain method)
: 0.0478 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 630.2
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.459 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-008 atm-m3/mole (1.84E-003 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: 2.258E-008 atm-m3/mole (2.288E-003 Pa-m3/mole)
VP: 5E-005 mm Hg (source: MPBPVP)
WS: 630 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -6.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2767
Biowin2 (Non-Linear Model) : 0.0291
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2970 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2288 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2385
Biowin6 (MITI Non-Linear Model): 0.0861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5324
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): 0.0479 Pa (0.000359 mm Hg)
Log Koa (Koawin est ): 8.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.27E-005
Octanol/air (Koa) model: 3.81E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00226
Mackay model : 0.00499
Octanol/air (Koa) model: 0.00304
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2751 E-12 cm3/molecule-sec
Half-Life = 1.470 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.643 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00362 (Junge-Pankow, Mackay avg)
0.00304 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.56 L/kg (MCI method)
Log Koc: 1.192 (MCI method)
Koc : 40.36 L/kg (Kow method)
Log Koc: 1.606 (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 = 1.024 (BCF = 10.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0595 days (HL = 1.147 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.55)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 1.81E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.757E+004 hours (1982 days)
Half-Life from Model Lake : 5.191E+005 hours (2.163E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.21 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 0.184 35.3 1000
Water 32.3 900 1000
Soil 67.5 1.8e+003 1000
Sediment 0.0855 8.1e+003 0
Persistence Time: 1.13e+003 hr