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CAS Num: 000691-38-3

SMILES : CC=CC(C)C

CHEM : Trans-4-Methyl-2-pentene

MOL FOR: C6 H12

MOL WT : 84.16

------------------------------ 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) = 3.00

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

Boiling Pt (deg C): 64.10 (Adapted Stein & Brown method)

Melting Pt (deg C): -106.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 218 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.91E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -120 deg C

BP (exp database): 59 deg C

VP (exp database): 2.07E+02 mm Hg (2.76E+004 Pa) at 21 deg C

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

Water Solubility at 25 deg C (mg/L): 102.3

log Kow used: 3.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 126 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.23E-001 atm-m3/mole (4.29E+004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.360E-001 atm-m3/mole (2.391E+004 Pa-m3/mole)

VP: 218 mm Hg (source: MPBPVP)

WS: 102 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.00 (KowWin est)

Log Kaw used: 1.238 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.762

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7075

Biowin2 (Non-Linear Model) : 0.8598

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0132 (weeks )

Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4247

Biowin6 (MITI Non-Linear Model): 0.5279

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2845

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.4768

BioHC Half-Life (days) : 2.9980

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

Vapor pressure (liquid/subcooled): 2.76E+004 Pa (207 mm Hg)

Log Koa (Koawin est ): 1.762

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

Mackay model : 1.09E-010

Octanol/air (Koa) model: 1.42E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.93E-009

Mackay model : 8.7E-009

Octanol/air (Koa) model: 1.14E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.8106 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 66.4106 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.182 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.31E-009 (Junge-Pankow, Mackay avg)

1.14E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 110.6 L/kg (MCI method)

Log Koc: 2.044 (MCI method)

Koc : 401.1 L/kg (Kow method)

Log Koc: 2.603 (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 = 1.646 (BCF = 44.27 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0892 days (HL = 0.8143 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.906 (BCF = 80.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.906 (BAF = 80.58)

log Kow used: 3.00 (estimated)

Volatilization from Water:

Henry LC: 0.423 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 0.9374 hours (56.24 min)

Half-Life from Model Lake : 87.15 hours (3.631 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.40 percent

Total biodegradation: 0.02 percent

Total sludge adsorption: 2.53 percent

Total to Air: 96.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.53 1.41 1000

Water 95 360 1000

Soil 1.91 720 1000

Sediment 0.594 3.24e+003 0

Persistence Time: 64.7 hr

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