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CAS Num: 000108-88-3

SMILES : c(cccc1)(c1)C

CHEM : Benzene, methyl-

MOL FOR: C7 H8

MOL WT : 92.14

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.54

Log Kow (Exper. database match) = 2.73

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

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

Boiling Pt (deg C): 125.72 (Adapted Stein & Brown method)

Melting Pt (deg C): -59.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 23.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.16E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -94.9 deg C

BP (exp database): 110.6 deg C

VP (exp database): 2.84E+01 mm Hg (3.79E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 573.1

log Kow used: 2.73 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 526 mg/L (25 deg C)

Exper. Ref: SANEMASA,I ET AL. (1982)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 471.12 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.95E-003 atm-m3/mole (6.02E+002 Pa-m3/mole)

Group Method: 5.73E-003 atm-m3/mole (5.81E+002 Pa-m3/mole)

Exper Database: 6.64E-03 atm-m3/mole (6.73E+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: 5.014E-003 atm-m3/mole (5.080E+002 Pa-m3/mole)

VP: 23.7 mm Hg (source: MPBPVP)

WS: 573 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.73 (exp database)

Log Kaw used: -0.566 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.296

Log Koa (experimental database): 3.310

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8864

Biowin2 (Non-Linear Model) : 0.9833

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9427 (weeks )

Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5206

Biowin6 (MITI Non-Linear Model): 0.6843

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2053

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6526

BioHC Half-Life (days) : 4.4937

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

Vapor pressure (liquid/subcooled): 3.79E+003 Pa (28.4 mm Hg)

Log Koa (Exp database): 3.310

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

Mackay model : 7.92E-010

Octanol/air (Koa) model: 5.01E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.86E-008

Mackay model : 6.34E-008

Octanol/air (Koa) model: 4.01E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.2263 E-12 cm3/molecule-sec

Half-Life = 2.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.559 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.6E-008 (Junge-Pankow, Mackay avg)

4.01E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 233.9 L/kg (MCI method)

Log Koc: 2.369 (MCI method)

Koc : 233.9 L/kg (Kow method)

Log Koc: 2.369 (Kow method)

Experimental Log Koc: 2.07 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.468 (BCF = 29.39 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5424 days (HL = 0.2868 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.577 (BCF = 37.79)

Log BAF Arnot-Gobas method (upper trophic) = 1.577 (BAF = 37.79)

log Kow used: 2.73 (expkow database)

Volatilization from Water:

Henry LC: 0.00664 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.064 hours

Half-Life from Model Lake : 92.1 hours (3.837 days)

Removal In Wastewater Treatment:

Total removal: 72.77 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 2.15 percent

Total to Air: 70.57 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 19 43 1000

Water 41.2 360 1000

Soil 39.4 720 1000

Sediment 0.443 3.24e+003 0

Persistence Time: 153 hr

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