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CAS Num: 000111-27-3

SMILES : OCCCCCC

CHEM : 1-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) = 1.82

Log Kow (Exper. database match) = 2.03

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

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

Boiling Pt (deg C): 159.09 (Adapted Stein & Brown method)

Melting Pt (deg C): -37.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.881 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 117 (Mean VP of Antoine & Grain methods)

MP (exp database): -44.6 deg C

BP (exp database): 157.6 deg C

VP (exp database): 9.28E-01 mm Hg (1.24E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 6885

log Kow used: 2.03 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5900 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol (Exper. database match) = 6260 mg/L (25 deg C)

Exper. Ref: HANSCH,C ET AL. (1968)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7135.9 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: 1.94E-005 atm-m3/mole (1.97E+000 Pa-m3/mole)

Exper Database: 1.71E-05 atm-m3/mole (1.73E+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: 1.720E-005 atm-m3/mole (1.743E+000 Pa-m3/mole)

VP: 0.881 mm Hg (source: MPBPVP)

WS: 6.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.03 (exp database)

Log Kaw used: -3.155 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.185

Log Koa (experimental database): 5.180

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9661

Biowin2 (Non-Linear Model) : 0.9892

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0988 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8168

Biowin6 (MITI Non-Linear Model): 0.9397

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7015

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): 124 Pa (0.928 mm Hg)

Log Koa (Exp database): 5.180

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

Mackay model : 2.42E-008

Octanol/air (Koa) model: 3.72E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.76E-007

Mackay model : 1.94E-006

Octanol/air (Koa) model: 2.97E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7161 E-12 cm3/molecule-sec

Half-Life = 1.101 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.210 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.41E-006 (Junge-Pankow, Mackay avg)

2.97E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.53 L/kg (MCI method)

Log Koc: 1.062 (MCI method)

Koc : 43.3 L/kg (Kow method)

Log Koc: 1.637 (Kow method)

Experimental Log Koc: 1.01 (database)

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 = 1.006 (BCF = 10.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8366 days (HL = 0.1457 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.971 (BCF = 9.347)

Log BAF Arnot-Gobas method (upper trophic) = 0.971 (BAF = 9.347)

log Kow used: 2.03 (expkow database)

Volatilization from Water:

Henry LC: 1.71E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 35.64 hours (1.485 days)

Half-Life from Model Lake : 473.6 hours (19.73 days)

Removal In Wastewater Treatment:

Total removal: 3.20 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.16 percent

Total to Air: 0.94 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.5 20.5 1000

Water 36.7 208 1000

Soil 59.8 416 1000

Sediment 0.0793 1.87e+003 0

Persistence Time: 243 hr

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