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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

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