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CAS Number: 84-47-9
SMILES : O=C(c(c(C(=O)c1cccc2)ccc3C(C)(C)C)c3)c12
CHEM : 9,10-Anthracenedione, 2-(1,1-dimethylethyl)-
MOL FOR: C18 H16 O2
MOL WT : 264.33
------------------------------ 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) = 5.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 398.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000237 (Modified Grain method)
MP (exp database): 98-100 deg C
Subcooled liquid VP: 9.09E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00121 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04978
log Kow used: 5.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.03081 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.21E-009 atm-m3/mole (8.32E-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: 1.244E-005 atm-m3/mole (1.260E+000 Pa-m3/mole)
VP: 1.78E-006 mm Hg (source: MPBPVP)
WS: 0.0498 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.25 (KowWin est)
Log Kaw used: -6.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.724
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4514
Biowin2 (Non-Linear Model) : 0.0331
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3580 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2685 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2876
Biowin6 (MITI Non-Linear Model): 0.1053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1887
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): 0.00121 Pa (9.09E-006 mm Hg)
Log Koa (Koawin est ): 11.724
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00248
Octanol/air (Koa) model: 0.13
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0821
Mackay model : 0.165
Octanol/air (Koa) model: 0.912
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.9016 E-12 cm3/molecule-sec
Half-Life = 3.686 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 44.234 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.124 (Junge-Pankow, Mackay avg)
0.912 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.442E+004 L/kg (MCI method)
Log Koc: 4.537 (MCI method)
Koc : 5.356E+004 L/kg (Kow method)
Log Koc: 4.729 (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 = 2.548 (BCF = 353.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1856 days (HL = 1.533 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.778 (BCF = 599.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.787 (BAF = 613)
log Kow used: 5.25 (estimated)
Volatilization from Water:
Henry LC: 8.21E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.159E+005 hours (4831 days)
Half-Life from Model Lake : 1.265E+006 hours (5.271E+004 days)
Removal In Wastewater Treatment:
Total removal: 84.19 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.47 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 0.0499 88.5 1000
Water 8.64 900 1000
Soil 74.6 1.8e+003 1000
Sediment 16.7 8.1e+003 0
Persistence Time: 2.14e+003 hr