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CAS Number: 591-76-4


CHEM : Hexane, 2-methyl-


MOL WT : 100.21

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.71

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

Boiling Pt (deg C): 81.42 (Adapted Stein & Brown method)

Melting Pt (deg C): -92.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 64.8 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.64E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -118.2 deg C

BP (exp database): 90.0 deg C

VP (exp database): 6.60E+01 mm Hg (8.80E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 23.22

log Kow used: 3.71 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2.54 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.4201 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.27E+000 atm-m3/mole (2.30E+005 Pa-m3/mole)

Group Method: 2.87E+000 atm-m3/mole (2.91E+005 Pa-m3/mole)

Exper Database: 3.43E+00 atm-m3/mole (3.48E+005 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: 3.680E-001 atm-m3/mole (3.728E+004 Pa-m3/mole)

VP: 64.8 mm Hg (source: MPBPVP)

WS: 23.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.71 (KowWin est)

Log Kaw used: 2.147 (exp database)

Log Koa (KOAWIN v1.10 estimate): 1.563

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8083

Biowin2 (Non-Linear Model) : 0.9686

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2761 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9722 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5128

Biowin6 (MITI Non-Linear Model): 0.7068

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1918

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6893

BioHC Half-Life (days) : 4.8900

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

Vapor pressure (liquid/subcooled): 8.8E+003 Pa (66 mm Hg)

Log Koa (Koawin est ): 1.563

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

Mackay model : 3.41E-010

Octanol/air (Koa) model: 8.97E-012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.23E-008

Mackay model : 2.73E-008

Octanol/air (Koa) model: 7.18E-010

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.8630 E-12 cm3/molecule-sec

Half-Life = 1.559 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.702 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.98E-008 (Junge-Pankow, Mackay avg)

7.18E-010 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 201.6 L/kg (MCI method)

Log Koc: 2.304 (MCI method)

Koc : 1658 L/kg (Kow method)

Log Koc: 3.220 (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 = 2.112 (BCF = 129.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0044 days (HL = 0.99 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.370 (BCF = 234.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.370 (BAF = 234.4)

log Kow used: 3.71 (estimated)

Volatilization from Water:

Henry LC: 3.43 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.022 hours

Half-Life from Model Lake : 95.08 hours (3.962 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.93 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 10.31 percent

Total to Air: 89.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 35.6 37.4 1000

Water 62.9 208 1000

Soil 1.02 416 1000

Sediment 0.49 1.87e+003 0

Persistence Time: 77.6 hr

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