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CAS Num: 000111-65-9

SMILES : C(CCCCCC)C

CHEM : Octane

MOL FOR: C8 H18

MOL WT : 114.23

------------------------------ 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) = 4.27

Log Kow (Exper. database match) = 5.18

Exper. Ref: MILLER,MM ET AL. (1985)

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

Boiling Pt (deg C): 119.87 (Adapted Stein & Brown method)

Melting Pt (deg C): -68.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 14.8 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.98E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -56.8 deg C

BP (exp database): 125.6 deg C

VP (exp database): 1.41E+01 mm Hg (1.88E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.152

log Kow used: 5.18 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.66 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.8731 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.01E+000 atm-m3/mole (3.05E+005 Pa-m3/mole)

Group Method: 3.38E+000 atm-m3/mole (3.42E+005 Pa-m3/mole)

Exper Database: 3.21E+00 atm-m3/mole (3.25E+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: 1.931E+000 atm-m3/mole (1.957E+005 Pa-m3/mole)

VP: 14.8 mm Hg (source: MPBPVP)

WS: 1.15 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.18 (exp database)

Log Kaw used: 2.118 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.062

Log Koa (experimental database): 3.350

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9100

Biowin2 (Non-Linear Model) : 0.9938

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5434 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2211 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6696

Biowin6 (MITI Non-Linear Model): 0.8634

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1974

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8049

BioHC Half-Life (days) : 6.3805

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

Vapor pressure (liquid/subcooled): 1.88E+003 Pa (14.1 mm Hg)

Log Koa (Exp database): 3.350

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

Mackay model : 1.6E-009

Octanol/air (Koa) model: 5.5E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.76E-008

Mackay model : 1.28E-007

Octanol/air (Koa) model: 4.4E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.2844 E-12 cm3/molecule-sec

Half-Life = 1.291 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.493 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.26E-008 (Junge-Pankow, Mackay avg)

4.4E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 436.8 L/kg (MCI method)

Log Koc: 2.640 (MCI method)

Koc : 3.128E+004 L/kg (Kow method)

Log Koc: 4.495 (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 = 3.085 (BCF = 1216 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4656 days (HL = 2.922 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.036 (BCF = 1086)

Log BAF Arnot-Gobas method (upper trophic) = 3.063 (BAF = 1155)

log Kow used: 5.18 (expkow database)

Volatilization from Water:

Henry LC: 3.21 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.091 hours

Half-Life from Model Lake : 101.5 hours (4.23 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.94 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 51.46 percent

Total to Air: 48.33 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 31.8 29.6 1000

Water 66.1 208 1000

Soil 1.27 416 1000

Sediment 0.867 1.87e+003 0

Persistence Time: 74 hr

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