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CAS Num: 014374-92-6

SMILES : c(ccc(c1C=CC)C)(c1)C(C)C

CHEM : Benzene, 1-methyl-4-(1-methylethyl)-2-(1-propenyl)-

MOL FOR: C13 H18

MOL WT : 174.29

------------------------------ 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) = 5.31

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

Boiling Pt (deg C): 242.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0407 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.43 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.71

log Kow used: 5.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0904 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.29E-003 atm-m3/mole (9.42E+002 Pa-m3/mole)

Group Method: 6.74E-003 atm-m3/mole (6.83E+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: 5.458E-003 atm-m3/mole (5.531E+002 Pa-m3/mole)

VP: 0.0407 mm Hg (source: MPBPVP)

WS: 1.71 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.31 (KowWin est)

Log Kaw used: -0.420 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.730

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7739

Biowin2 (Non-Linear Model) : 0.8440

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6643 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4592 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2636

Biowin6 (MITI Non-Linear Model): 0.1884

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2891

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8699

BioHC Half-Life (days) : 7.4110

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

Vapor pressure (liquid/subcooled): 5.23 Pa (0.0392 mm Hg)

Log Koa (Koawin est ): 5.730

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

Mackay model : 5.74E-007

Octanol/air (Koa) model: 1.32E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.07E-005

Mackay model : 4.59E-005

Octanol/air (Koa) model: 1.05E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 64.7055 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 72.3055 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

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

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

3.33E-005 (Junge-Pankow, Mackay avg)

1.05E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6372 L/kg (MCI method)

Log Koc: 3.804 (MCI method)

Koc : 4.056E+004 L/kg (Kow method)

Log Koc: 4.608 (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 = 3.171 (BCF = 1483 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7587 days (HL = 5.737 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.297 (BCF = 1981)

Log BAF Arnot-Gobas method (upper trophic) = 3.410 (BAF = 2571)

log Kow used: 5.31 (estimated)

Volatilization from Water:

Henry LC: 0.00674 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.462 hours

Half-Life from Model Lake : 126.6 hours (5.277 days)

Removal In Wastewater Treatment:

Total removal: 90.24 percent

Total biodegradation: 0.54 percent

Total sludge adsorption: 74.14 percent

Total to Air: 15.57 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.252 2 1000

Water 11.4 900 1000

Soil 84.1 1.8e+003 1000

Sediment 4.18 8.1e+003 0

Persistence Time: 700 hr

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