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CAS Number: 9003-53-6

SMILES : C=Cc1ccccc1



MOL WT : 104.15

------------------------------ 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) = 2.89

Log Kow (Exper. database match) = 2.95

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 146.65 (Adapted Stein & Brown method)

Melting Pt (deg C): -48.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 674 (Mean VP of Antoine & Grain methods)

MP (exp database): -31 deg C

BP (exp database): 145 deg C

VP (exp database): 6.40E+00 mm Hg (8.53E+002 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 343.7

log Kow used: 2.95 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 310 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 160.01 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.76E-003 atm-m3/mole (2.80E+002 Pa-m3/mole)

Group Method: 2.81E-003 atm-m3/mole (2.85E+002 Pa-m3/mole)

Exper Database: 2.75E-03 atm-m3/mole (2.79E+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: 2.014E-003 atm-m3/mole (2.040E+002 Pa-m3/mole)

VP: 5.05 mm Hg (source: MPBPVP)

WS: 344 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.95 (exp database)

Log Kaw used: -0.949 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.899

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8261

Biowin2 (Non-Linear Model) : 0.9654

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9910 (weeks )

Biowin4 (Primary Survey Model) : 3.7024 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4619

Biowin6 (MITI Non-Linear Model): 0.5511

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3565

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5958

BioHC Half-Life (days) : 3.9429

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 853 Pa (6.4 mm Hg)

Log Koa (Koawin est ): 3.899

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.52E-009

Octanol/air (Koa) model: 1.95E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.27E-007

Mackay model : 2.81E-007

Octanol/air (Koa) model: 1.56E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.1332 E-12 cm3/molecule-sec

Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.562 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

2.04E-007 (Junge-Pankow, Mackay avg)

1.56E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 446.1 L/kg (MCI method)

Log Koc: 2.649 (MCI method)

Koc : 363 L/kg (Kow method)

Log Koc: 2.560 (Kow method)

Experimental Log Koc: 2.96 (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 = 1.613 (BCF = 41.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3000 days (HL = 0.5012 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.810 (BCF = 64.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.810 (BAF = 64.56)

log Kow used: 2.95 (expkow database)

Volatilization from Water:

Henry LC: 0.00275 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.259 hours

Half-Life from Model Lake : 99.3 hours (4.138 days)

Removal In Wastewater Treatment:

Total removal: 54.06 percent

Total biodegradation: 0.07 percent

Total sludge adsorption: 3.67 percent

Total to Air: 50.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.25 3.28 1000

Water 27.5 360 1000

Soil 70.8 720 1000

Sediment 0.492 3.24e+003 0

Persistence Time: 235 hr

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