- Double-bond stereo
(3E,5E)-2,6-Dimethyl-3,5-octadien-2-ol
CC/C(=C/C=C/C(C)(C)O)/C
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h6-8,11H,5H2,1-4H3/b8-6+,9-7+
BOGURUDKGWMRHN-CDJQDVQCSA-N
CSID:5020896, http://www.chemspider.com/Chemical-Structure.5020896.html (accessed 08:57, Mar 28, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.53 (Adapted Stein & Brown method) Melting Pt (deg C): -10.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0366 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 355.4 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1516.5 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 : 4.07E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.090E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -2.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4902 Biowin2 (Non-Linear Model) : 0.2880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months) Biowin4 (Primary Survey Model) : 3.4717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3905 Biowin6 (MITI Non-Linear Model): 0.2818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0110 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.43 Pa (0.0332 mm Hg) Log Koa (Koawin est ): 6.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E-007 Octanol/air (Koa) model: 2.94E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.45E-005 Mackay model : 5.42E-005 Octanol/air (Koa) model: 2.36E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.4109 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.667 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 3.93E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.78 Log Koc: 1.739 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 = 1.843 (BCF = 69.68) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 4.07E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 19.13 hours Half-Life from Model Lake : 312.9 hours (13.04 days) Removal In Wastewater Treatment: Total removal: 11.10 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.97 percent Total to Air: 1.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0291 0.502 1000 Water 16.4 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.741 8.1e+003 0 Persistence Time: 985 hr
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