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CAS Num: 000110-54-3


CHEM : Hexane


MOL WT : 86.18

------------------------------ 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) = 3.29

Log Kow (Exper. database match) = 3.90

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

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

Boiling Pt (deg C): 71.53 (Adapted Stein & Brown method)

Melting Pt (deg C): -93.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 150 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -95.3 deg C

BP (exp database): 68.7 deg C

VP (exp database): 1.51E+02 mm Hg (2.01E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 17.24

log Kow used: 3.90 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 9.5 mg/L (25 deg C)

Exper. Ref: MCAULIFFE,C (1966)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.811 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.71E+000 atm-m3/mole (1.73E+005 Pa-m3/mole)

Group Method: 1.69E+000 atm-m3/mole (1.71E+005 Pa-m3/mole)

Exper Database: 1.80E+00 atm-m3/mole (1.82E+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: 9.866E-001 atm-m3/mole (9.997E+004 Pa-m3/mole)

VP: 150 mm Hg (source: MPBPVP)

WS: 17.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.90 (exp database)

Log Kaw used: 1.867 (exp database)

Log Koa (KOAWIN v1.10 estimate): 2.033

Log Koa (experimental database): 2.400

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8149

Biowin2 (Non-Linear Model) : 0.9741

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9925 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6542

Biowin6 (MITI Non-Linear Model): 0.8575

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4632

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6721

BioHC Half-Life (days) : 4.6995

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

Vapor pressure (liquid/subcooled): 2.01E+004 Pa (151 mm Hg)

Log Koa (Exp database): 2.400

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

Mackay model : 1.49E-010

Octanol/air (Koa) model: 6.17E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.38E-009

Mackay model : 1.19E-008

Octanol/air (Koa) model: 4.93E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.4583 E-12 cm3/molecule-sec

Half-Life = 1.960 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.515 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.65E-009 (Junge-Pankow, Mackay avg)

4.93E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 131.5 L/kg (MCI method)

Log Koc: 2.119 (MCI method)

Koc : 2423 L/kg (Kow method)

Log Koc: 3.384 (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 = 2.240 (BCF = 173.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0617 days (HL = 1.153 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.487 (BCF = 307.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.488 (BAF = 307.3)

log Kow used: 3.90 (expkow database)

Volatilization from Water:

Henry LC: 1.8 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 0.9476 hours (56.86 min)

Half-Life from Model Lake : 88.18 hours (3.674 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.87 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 14.52 percent

Total to Air: 85.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 38.5 45.8 1000

Water 60.1 208 1000

Soil 1.01 416 1000

Sediment 0.357 1.87e+003 0

Persistence Time: 81.2 hr

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