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CAS Number: 8007-45-2
SMILES : c1ccccc1
CHEM : Tar, coal
MOL FOR: C6 H6
MOL WT : 78.11
------------------------------ 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) = 1.99
Log Kow (Exper. database match) = 2.13
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 102.24 (Adapted Stein & Brown method)
Melting Pt (deg C): -77.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 87.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.16E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): 5.5 deg C
BP (exp database): 80.0 deg C
VP (exp database): 9.48E+01 mm Hg (1.26E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2000
log Kow used: 2.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1790 mg/L (25 deg C)
Exper. Ref: MAY,WE ET AL. (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1339 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.39E-003 atm-m3/mole (5.46E+002 Pa-m3/mole)
Group Method: 5.35E-003 atm-m3/mole (5.42E+002 Pa-m3/mole)
Exper Database: 5.55E-03 atm-m3/mole (5.62E+002 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: 4.481E-003 atm-m3/mole (4.540E+002 Pa-m3/mole)
VP: 87.2 mm Hg (source: MPBPVP)
WS: 2E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (exp database)
Log Kaw used: -0.644 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.774
Log Koa (experimental database): 2.780
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0296
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4406 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3922 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5291
Biowin6 (MITI Non-Linear Model): 0.7294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0000
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6577
BioHC Half-Life (days) : 4.5464
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.26E+004 Pa (94.8 mm Hg)
Log Koa (Exp database): 2.780
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-010
Octanol/air (Koa) model: 1.48E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.57E-009
Mackay model : 1.9E-008
Octanol/air (Koa) model: 1.18E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9498 E-12 cm3/molecule-sec
Half-Life = 5.486 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 65.827 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.38E-008 (Junge-Pankow, Mackay avg)
1.18E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 145.8 L/kg (MCI method)
Log Koc: 2.164 (MCI method)
Koc : 70.51 L/kg (Kow method)
Log Koc: 1.848 (Kow method)
Experimental Log Koc: 1.75 (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 = 1.072 (BCF = 11.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1880 days (HL = 1.542 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.170 (BCF = 14.79)
Log BAF Arnot-Gobas method (upper trophic) = 1.170 (BAF = 14.79)
log Kow used: 2.13 (expkow database)
Volatilization from Water:
Henry LC: 0.00555 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.9951 hours (59.71 min)
Half-Life from Model Lake : 84.96 hours (3.54 days)
Removal In Wastewater Treatment:
Total removal: 68.94 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.11 percent
Total to Air: 67.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 31.8 209 1000
Water 41.1 900 1000
Soil 26.7 1.8e+003 1000
Sediment 0.37 8.1e+003 0
Persistence Time: 197 hr