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CAS Num: 000623-37-0


CHEM : 3-Hexanol

MOL FOR: C6 H14 O1

MOL WT : 102.18

------------------------------ 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) = 1.75

Log Kow (Exper. database match) = 1.65

Exper. Ref: FUNASAKI,N ET AL. (1986)

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

Boiling Pt (deg C): 138.62 (Adapted Stein & Brown method)

Melting Pt (deg C): -51.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.15 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 419 (Mean VP of Antoine & Grain methods)

BP (exp database): 134.75 deg C

VP (exp database): 4.81E+00 mm Hg (6.41E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.453e+004

log Kow used: 1.65 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.61e+004 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11959 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.76E-005 atm-m3/mole (1.78E+000 Pa-m3/mole)

Group Method: 3.22E-005 atm-m3/mole (3.27E+000 Pa-m3/mole)

Exper Database: 4.02E-05 atm-m3/mole (4.07E+000 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: 2.915E-005 atm-m3/mole (2.953E+000 Pa-m3/mole)

VP: 3.15 mm Hg (source: MPBPVP)

WS: 1.45E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.65 (exp database)

Log Kaw used: -2.784 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.434

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8576

Biowin2 (Non-Linear Model) : 0.9356

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1333 (weeks )

Biowin4 (Primary Survey Model) : 3.8298 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6677

Biowin6 (MITI Non-Linear Model): 0.8591

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7218

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 641 Pa (4.81 mm Hg)

Log Koa (Koawin est ): 4.434

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

Mackay model : 4.68E-009

Octanol/air (Koa) model: 6.67E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.69E-007

Mackay model : 3.74E-007

Octanol/air (Koa) model: 5.33E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.4578 E-12 cm3/molecule-sec

Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.878 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.72E-007 (Junge-Pankow, Mackay avg)

5.33E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.15 L/kg (MCI method)

Log Koc: 1.006 (MCI method)

Koc : 26.69 L/kg (Kow method)

Log Koc: 1.426 (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 = 0.756 (BCF = 5.697 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9820 days (HL = 0.1042 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.647 (BCF = 4.44)

Log BAF Arnot-Gobas method (upper trophic) = 0.647 (BAF = 4.44)

log Kow used: 1.65 (expkow database)

Volatilization from Water:

Henry LC: 4.02E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 15.75 hours

Half-Life from Model Lake : 256.6 hours (10.69 days)

Removal In Wastewater Treatment:

Total removal: 4.12 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 2.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.83 17.8 1000

Water 39.9 360 1000

Soil 57.1 720 1000

Sediment 0.0902 3.24e+003 0

Persistence Time: 322 hr

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