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CAS Number: 5090-87-9
SMILES : c(cc(c1C(O2)=C3C)C(C2)C)c(C)c1C(=O)C3(=O)
CHEM : NAPHTHO[1,8-BC]PYRAN-7,8-DIONE, 2,3-DIHYDRO-3,6,9-TRIMETHYL-
MOL FOR: C15 H14 O3
MOL WT : 242.28
------------------------------ 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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000239 (Modified Grain method)
Subcooled liquid VP: 2.67E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00356 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 70.71
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.941 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.34E-010 atm-m3/mole (4.40E-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: 8.070E-009 atm-m3/mole (8.177E-004 Pa-m3/mole)
VP: 1.79E-006 mm Hg (source: MPBPVP)
WS: 70.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -7.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.761
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3942
Biowin2 (Non-Linear Model) : 0.0626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5054 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3514 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0615
Biowin6 (MITI Non-Linear Model): 0.0296
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3443
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): 0.00356 Pa (2.67E-005 mm Hg)
Log Koa (Koawin est ): 10.761
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000843
Octanol/air (Koa) model: 0.0142
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0295
Mackay model : 0.0632
Octanol/air (Koa) model: 0.531
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.5368 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.846 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec
Half-Life = 0.017 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Min
Fraction sorbed to airborne particulates (phi):
0.0463 (Junge-Pankow, Mackay avg)
0.531 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 109.9 L/kg (Kow method)
Log Koc: 2.041 (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 = 1.650 (BCF = 44.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2627 days (HL = 0.5461 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.861 (BCF = 72.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.861 (BAF = 72.55)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 4.34E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.1E+006 hours (8.749E+004 days)
Half-Life from Model Lake : 2.291E+007 hours (9.545E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.78 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.65 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 0.00441 0.363 1000
Water 36.3 900 1000
Soil 63.6 1.8e+003 1000
Sediment 0.0867 8.1e+003 0
Persistence Time: 1.03e+003 hr