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CAS Number: 208-96-8
SMILES : c1ccc2cccc3c2c1C=C3
CHEM : Acenaphthylene
MOL FOR: C12 H8
MOL WT : 152.20
------------------------------ 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) = 3.94
Log Kow (Exper. database match) = 3.94
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00125 (Modified Grain method)
VP (Pa, 25 deg C) : 0.167 (Modified Grain method)
MP (exp database): 92.5 deg C
BP (exp database): 280 deg C
VP (exp database): 6.68E-03 mm Hg (8.91E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0311 mm Hg (25 deg C, exp database VP )
: 4.14 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.487
log Kow used: 3.94 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 16.1 mg/L (25 deg C)
Exper. Ref: WALTERS,RW & LUTHY,RG (1984A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3684 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.48E-005 atm-m3/mole (5.56E+000 Pa-m3/mole)
Group Method: 1.54E-005 atm-m3/mole (1.56E+000 Pa-m3/mole)
Exper Database: 1.14E-04 atm-m3/mole (1.16E+001 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: 1.007E-004 atm-m3/mole (1.020E+001 Pa-m3/mole)
VP: 0.00125 mm Hg (source: MPBPVP)
WS: 2.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (exp database)
Log Kaw used: -2.332 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.272
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6751
Biowin2 (Non-Linear Model) : 0.7000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8628 (weeks )
Biowin4 (Primary Survey Model) : 3.6282 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3210
Biowin6 (MITI Non-Linear Model): 0.2516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1165
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4871
BioHC Half-Life (days) : 30.7003
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.15 Pa (0.0311 mm Hg)
Log Koa (Koawin est ): 6.272
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23E-007
Octanol/air (Koa) model: 4.59E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.61E-005
Mackay model : 5.79E-005
Octanol/air (Koa) model: 3.67E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.4921 E-12 cm3/molecule-sec
Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.700 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
Half-Life = 0.045 Days (at 7E11 mol/cm3)
Half-Life = 1.091 Hrs
Fraction sorbed to airborne particulates (phi):
4.2E-005 (Junge-Pankow, Mackay avg)
3.67E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5027 L/kg (MCI method)
Log Koc: 3.701 (MCI method)
Koc : 2625 L/kg (Kow method)
Log Koc: 3.419 (Kow method)
Experimental Log Koc: 3.75 (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 = 2.267 (BCF = 184.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5715 days (HL = 3.728 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.740 (BCF = 549)
Log BAF Arnot-Gobas method (upper trophic) = 2.742 (BAF = 551.5)
log Kow used: 3.94 (expkow database)
Volatilization from Water:
Henry LC: 0.000114 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.595 hours
Half-Life from Model Lake : 186.3 hours (7.762 days)
Removal In Wastewater Treatment:
Total removal: 30.79 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 26.52 percent
Total to Air: 3.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0961 0.744 1000
Water 19.9 360 1000
Soil 76.9 720 1000
Sediment 3.08 3.24e+003 0
Persistence Time: 447 hr