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CAS Num: 000098-83-9

SMILES : c(C(=C)C)(cccc1)c1

CHEM : Benzene, (1-methylethenyl)-

MOL FOR: C9 H10

MOL WT : 118.18

------------------------------ 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) = 3.44

Log Kow (Exper. database match) = 3.48

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

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

Boiling Pt (deg C): 162.55 (Adapted Stein & Brown method)

Melting Pt (deg C): -45.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.95 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 259 (Mean VP of Antoine & Grain methods)

MP (exp database): -23.2 deg C

BP (exp database): 165.4 deg C

VP (exp database): 1.50E+00 mm Hg (2.00E+002 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 108.7

log Kow used: 3.48 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 116 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 89 mg/L (25 deg C)

Exper. Ref: LEWIS,PJ ET AL. (1978)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 86.644 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.33E-003 atm-m3/mole (4.39E+002 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.55E-03 atm-m3/mole (2.58E+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: 2.790E-003 atm-m3/mole (2.827E+002 Pa-m3/mole)

VP: 1.95 mm Hg (source: MPBPVP)

WS: 109 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.48 (exp database)

Log Kaw used: -0.982 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.462

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8194

Biowin2 (Non-Linear Model) : 0.9581

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9600 (weeks )

Biowin4 (Primary Survey Model) : 3.6821 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4144

Biowin6 (MITI Non-Linear Model): 0.4480

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3505

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5056

BioHC Half-Life (days) : 3.2031

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

Vapor pressure (liquid/subcooled): 200 Pa (1.5 mm Hg)

Log Koa (Koawin est ): 4.462

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

Mackay model : 1.5E-008

Octanol/air (Koa) model: 7.11E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.42E-007

Mackay model : 1.2E-006

Octanol/air (Koa) model: 5.69E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.3692 E-12 cm3/molecule-sec

Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.405 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

8.71E-007 (Junge-Pankow, Mackay avg)

5.69E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 697.8 L/kg (MCI method)

Log Koc: 2.844 (MCI method)

Koc : 1047 L/kg (Kow method)

Log Koc: 3.020 (Kow method)

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 = 1.963 (BCF = 91.86 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0268 days (HL = 0.9401 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.816 (BCF = 65.46)

Log BAF Arnot-Gobas method (upper trophic) = 1.816 (BAF = 65.46)

log Kow used: 3.48 (expkow database)

Volatilization from Water:

Henry LC: 0.00255 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.359 hours

Half-Life from Model Lake : 106 hours (4.416 days)

Removal In Wastewater Treatment:

Total removal: 54.98 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 9.56 percent

Total to Air: 45.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.444 1.43 1000

Water 23.3 360 1000

Soil 75.7 720 1000

Sediment 0.605 3.24e+003 0

Persistence Time: 277 hr

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