3-Octen-2-ol
CCCCC=CC(C)O
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3
YJJIVDCKSZMHGZ-UHFFFAOYSA-N
CSID:38797, http://www.chemspider.com/Chemical-Structure.38797.html (accessed 08:18, Mar 29, 2024)
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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.20 (Adapted Stein & Brown method) Melting Pt (deg C): -28.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.149 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2143 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2799.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.173E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -2.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9537 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3741 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0613 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6026 Biowin6 (MITI Non-Linear Model): 0.7527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2570 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): 17.7 Pa (0.133 mm Hg) Log Koa (Koawin est ): 5.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-007 Octanol/air (Koa) model: 7.28E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.11E-006 Mackay model : 1.35E-005 Octanol/air (Koa) model: 5.82E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3753 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.9753 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.905 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.712 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.7 Log Koc: 1.375 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 = 1.238 (BCF = 17.3) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 2.73E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 25.44 hours (1.06 days) Half-Life from Model Lake : 372.5 hours (15.52 days) Removal In Wastewater Treatment: Total removal: 4.58 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 percent Total to Air: 1.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.263 1.36 1000 Water 28.7 208 1000 Soil 70.9 416 1000 Sediment 0.174 1.87e+003 0 Persistence Time: 264 hr
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