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CAS Num: 000110-54-3
SMILES : C(CCCC)C
CHEM : Hexane
MOL FOR: C6 H14
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