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CAS Number: 129-00-0
SMILES : c(c(c(cc1)ccc2)c2cc3)(c1ccc4)c34
CHEM : Pyrene
MOL FOR: C16 H10
MOL WT : 202.26
------------------------------ 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) = 4.93
Log Kow (Exper. database match) = 4.88
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.44E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.59E-005 (Modified Grain method)
MP (exp database): 151.2 deg C
BP (exp database): 404 deg C
VP (exp database): 4.50E-06 mm Hg (6.00E-004 Pa) at 25 deg C
Subcooled liquid VP: 7.97E-005 mm Hg (25 deg C, exp database VP )
: 0.0106 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2249
log Kow used: 4.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.135 mg/L (25 deg C)
Exper. Ref: MILLER,MM ET AL. (1985)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.090524 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.30E-006 atm-m3/mole (8.41E-001 Pa-m3/mole)
Group Method: 2.94E-006 atm-m3/mole (2.98E-001 Pa-m3/mole)
Exper Database: 1.19E-05 atm-m3/mole (1.21E+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: 4.071E-007 atm-m3/mole (4.125E-002 Pa-m3/mole)
VP: 3.44E-007 mm Hg (source: MPBPVP)
WS: 0.225 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (exp database)
Log Kaw used: -3.313 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.193
Log Koa (experimental database): 8.800
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0060
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9529 (months )
Biowin4 (Primary Survey Model) : 2.8537 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1926
Biowin6 (MITI Non-Linear Model): 0.1079
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1182
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.4524
BioHC Half-Life (days) : 283.3784
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0106 Pa (7.97E-005 mm Hg)
Log Koa (Exp database): 8.800
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000282
Octanol/air (Koa) model: 0.000155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0101
Mackay model : 0.0221
Octanol/air (Koa) model: 0.0122
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.567 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0161 (Junge-Pankow, Mackay avg)
0.0122 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.434E+004 L/kg (MCI method)
Log Koc: 4.735 (MCI method)
Koc : 1.718E+004 L/kg (Kow method)
Log Koc: 4.235 (Kow method)
Experimental Log Koc: 4.9 (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 = 2.887 (BCF = 770.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2547 days (HL = 0.5563 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 771.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.895 (BAF = 784.9)
log Kow used: 4.88 (expkow database)
Volatilization from Water:
Henry LC: 1.19E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 71.42 hours (2.976 days)
Half-Life from Model Lake : 898.4 hours (37.43 days)
Removal In Wastewater Treatment:
Total removal: 73.61 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.81 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0989 5.13 1000
Water 7.64 1.44e+003 1000
Soil 61.8 2.88e+003 1000
Sediment 30.5 1.3e+004 0
Persistence Time: 2.34e+003 hr