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CAS Num: 062016-37-9

SMILES : CCC(C)CC(C)CC(C)C

CHEM : OCTANE, 2,4,6-TRIMETHYL-

MOL FOR: C11 H24

MOL WT : 156.31

------------------------------ 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) = 5.52

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

Boiling Pt (deg C): 146.96 (Adapted Stein & Brown method)

Melting Pt (deg C): -66.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.87 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 783 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 0.3966

log Kow used: 5.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.1377 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.04E+000 atm-m3/mole (7.13E+005 Pa-m3/mole)

Group Method: 1.65E+001 atm-m3/mole (1.68E+006 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: 3.044E+000 atm-m3/mole (3.084E+005 Pa-m3/mole)

VP: 5.87 mm Hg (source: MPBPVP)

WS: 0.397 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.52 (KowWin est)

Log Kaw used: 2.459 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.061

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6731

Biowin2 (Non-Linear Model) : 0.6876

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8537 (weeks )

Biowin4 (Primary Survey Model) : 3.6222 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2454

Biowin6 (MITI Non-Linear Model): 0.2889

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0186

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.0775

BioHC Half-Life (days) : 11.9540

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

Vapor pressure (liquid/subcooled): 720 Pa (5.4 mm Hg)

Log Koa (Koawin est ): 3.061

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

Mackay model : 4.17E-009

Octanol/air (Koa) model: 2.82E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.5E-007

Mackay model : 3.33E-007

Octanol/air (Koa) model: 2.26E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.0676 E-12 cm3/molecule-sec

Half-Life = 0.819 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.822 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.42E-007 (Junge-Pankow, Mackay avg)

2.26E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1723 L/kg (MCI method)

Log Koc: 3.236 (MCI method)

Koc : 6.172E+004 L/kg (Kow method)

Log Koc: 4.790 (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 = 3.311 (BCF = 2047 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4839 days (HL = 3.047 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.054 (BCF = 1131)

Log BAF Arnot-Gobas method (upper trophic) = 3.115 (BAF = 1303)

log Kow used: 5.52 (estimated)

Volatilization from Water:

Henry LC: 7.04 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.276 hours

Half-Life from Model Lake : 118.8 hours (4.948 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.97 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 55.75 percent

Total to Air: 44.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 21.4 19.6 1000

Water 73.2 360 1000

Soil 1.36 720 1000

Sediment 4.12 3.24e+003 0

Persistence Time: 84.5 hr

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