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CAS Num: 000111-87-5

SMILES : OCCCCCCCC

CHEM : 1-Octanol

MOL FOR: C8 H18 O1

MOL WT : 130.23

------------------------------ 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) = 2.81

Log Kow (Exper. database match) = 3.00

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

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

Boiling Pt (deg C): 200.67 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.099 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 13.2 (Mean VP of Antoine & Grain methods)

MP (exp database): -15.5 deg C

BP (exp database): 195.1 deg C

VP (exp database): 7.94E-02 mm Hg (1.06E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 814

log Kow used: 3.00 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 540 mg/L (25 deg C)

Exper. Ref: BARTON,AFM (1984)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 766.96 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 Pa-m3/mole)

Group Method: 3.88E-005 atm-m3/mole (3.93E+000 Pa-m3/mole)

Exper Database: 2.45E-05 atm-m3/mole (2.48E+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: 2.084E-005 atm-m3/mole (2.112E+000 Pa-m3/mole)

VP: 0.099 mm Hg (source: MPBPVP)

WS: 814 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.00 (exp database)

Log Kaw used: -2.999 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.999

Log Koa (experimental database): 6.030

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9527

Biowin2 (Non-Linear Model) : 0.9840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0584 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8322

Biowin6 (MITI Non-Linear Model): 0.9425

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7535

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): 10.6 Pa (0.0794 mm Hg)

Log Koa (Exp database): 6.030

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

Mackay model : 2.83E-007

Octanol/air (Koa) model: 2.63E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.02E-005

Mackay model : 2.27E-005

Octanol/air (Koa) model: 2.1E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.5422 E-12 cm3/molecule-sec

Half-Life = 0.853 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.234 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.65E-005 (Junge-Pankow, Mackay avg)

2.1E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 38.28 L/kg (MCI method)

Log Koc: 1.583 (MCI method)

Koc : 149 L/kg (Kow method)

Log Koc: 2.173 (Kow method)

Experimental Log Koc: 1.56 (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 = 1.646 (BCF = 44.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5620 days (HL = 0.2741 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.734 (BCF = 54.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.734 (BAF = 54.2)

log Kow used: 3.00 (expkow database)

Volatilization from Water:

Henry LC: 2.45E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 28.44 hours (1.185 days)

Half-Life from Model Lake : 405.9 hours (16.91 days)

Removal In Wastewater Treatment:

Total removal: 6.92 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.52 percent

Total to Air: 1.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.93 17.8 1000

Water 31.7 208 1000

Soil 65.3 416 1000

Sediment 0.0984 1.87e+003 0

Persistence Time: 257 hr

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