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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