Octane
CCCCCCCC
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
TVMXDCGIABBOFY-UHFFFAOYSA-N
CSID:349, http://www.chemspider.com/Chemical-Structure.349.html (accessed 01:41, Dec 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
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 v1.42): 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) MP (exp database): -56.8 deg C BP (exp database): 125.6 deg C VP (exp database): 1.41E+01 mm Hg 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 Wat Sol (Exper. database match) = 0.66 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E+000 atm-m3/mole Group Method: 3.38E+000 atm-m3/mole Exper Database: 3.21E+00 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.931E+000 atm-m3/mole 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,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.289 (BCF = 1944) 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 14.3 29.6 1000 Water 31.5 208 1000 Soil 21.5 416 1000 Sediment 32.7 1.87e+003 0 Persistence Time: 151 hr
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