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CAS Number: 120-12-7
SMILES : c(c(ccc1)cc(c2ccc3)c3)(c1)c2
CHEM : Anthracene
MOL FOR: C14 H10
MOL WT : 178.24
------------------------------ 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) = 4.35
Log Kow (Exper. database match) = 4.45
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000289 (Modified Grain method)
MP (exp database): 215.0 deg C
BP (exp database): 339.9 deg C
VP (exp database): 6.53E-06 mm Hg (8.71E-004 Pa) at 25 deg C
Subcooled liquid VP: 0.000494 mm Hg (25 deg C, exp database VP )
: 0.0659 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6905
log Kow used: 4.45 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0434 mg/L (24 deg C)
Exper. Ref: MAY,WE ET AL. (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.95887 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.13E-005 atm-m3/mole (5.20E+000 Pa-m3/mole)
Group Method: 2.56E-005 atm-m3/mole (2.60E+000 Pa-m3/mole)
Exper Database: 5.56E-05 atm-m3/mole (5.63E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.370E-007 atm-m3/mole (7.468E-002 Pa-m3/mole)
VP: 2.17E-006 mm Hg (source: MPBPVP)
WS: 0.691 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.45 (exp database)
Log Kaw used: -2.643 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.093
Log Koa (experimental database): 7.550
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9819
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2194 (months )
Biowin4 (Primary Survey Model) : 3.2478 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2641
Biowin6 (MITI Non-Linear Model): 0.1949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3817
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.0899
BioHC Half-Life (days) : 123.0000
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0659 Pa (0.000494 mm Hg)
Log Koa (Exp database): 7.550
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.55E-005
Octanol/air (Koa) model: 8.71E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00164
Mackay model : 0.00363
Octanol/air (Koa) model: 0.000696
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.0000 E-12 cm3/molecule-sec
Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.209 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00264 (Junge-Pankow, Mackay avg)
0.000696 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.636E+004 L/kg (MCI method)
Log Koc: 4.214 (MCI method)
Koc : 7274 L/kg (Kow method)
Log Koc: 3.862 (Kow method)
Experimental Log Koc: 4.31 (database)
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 = 2.603 (BCF = 401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4040 days (HL = 2.535 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.050 (BCF = 1121)
Log BAF Arnot-Gobas method (upper trophic) = 3.061 (BAF = 1151)
log Kow used: 4.45 (expkow database)
Volatilization from Water:
Henry LC: 5.56E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 15.42 hours
Half-Life from Model Lake : 280.2 hours (11.67 days)
Removal In Wastewater Treatment:
Total removal: 54.22 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 52.45 percent
Total to Air: 1.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.187 6.42 1000
Water 9.26 1.44e+003 1000
Soil 79 2.88e+003 1000
Sediment 11.6 1.3e+004 0
Persistence Time: 1.8e+003 hr