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CAS Number: 84-51-5
SMILES : O=C(c(c(C(=O)c1cccc2)ccc3CC)c3)c12
CHEM : 9,10-Anthracenedione, 2-ethyl-
MOL FOR: C16 H12 O2
MOL WT : 236.27
------------------------------ 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) = 4.38
Log Kow (Exper. database match) = 4.37
Exper. Ref: DEBRUIJN,J ET AL. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.67E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000355 (Modified Grain method)
MP (exp database): 108-111 deg C
Subcooled liquid VP: 1.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00232 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4049
log Kow used: 4.37 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13269 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.66E-009 atm-m3/mole (4.72E-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: 2.050E-006 atm-m3/mole (2.077E-001 Pa-m3/mole)
VP: 2.67E-006 mm Hg (source: MPBPVP)
WS: 0.405 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (exp database)
Log Kaw used: -6.720 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.090
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7034
Biowin2 (Non-Linear Model) : 0.3373
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5572 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3939 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2469
Biowin6 (MITI Non-Linear Model): 0.1310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8171
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): 0.00232 Pa (1.74E-005 mm Hg)
Log Koa (Koawin est ): 11.090
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00129
Octanol/air (Koa) model: 0.0302
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0446
Mackay model : 0.0938
Octanol/air (Koa) model: 0.707
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7121 E-12 cm3/molecule-sec
Half-Life = 2.881 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 34.576 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0692 (Junge-Pankow, Mackay avg)
0.707 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.534E+004 L/kg (MCI method)
Log Koc: 4.186 (MCI method)
Koc : 1.746E+004 L/kg (Kow method)
Log Koc: 4.242 (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 = 1.965 (BCF = 92.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3644 days (HL = 0.4321 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.232 (BCF = 170.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.232 (BAF = 170.7)
log Kow used: 4.37 (expkow database)
Volatilization from Water:
Henry LC: 4.66E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.931E+005 hours (8047 days)
Half-Life from Model Lake : 2.107E+006 hours (8.779E+004 days)
Removal In Wastewater Treatment:
Total removal: 49.06 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.59 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 0.0312 69.1 1000
Water 9.92 900 1000
Soil 81.3 1.8e+003 1000
Sediment 8.79 8.1e+003 0
Persistence Time: 1.98e+003 hr