- Double-bond stereo
(2E,4E)-2,4-Hexadien-1-ol
C/C=C/C=C/CO
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
MEIRRNXMZYDVDW-MQQKCMAXSA-N
CSID:556559, http://www.chemspider.com/Chemical-Structure.556559.html (accessed 08:56, Dec 11, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.28 (Adapted Stein & Brown method) Melting Pt (deg C): -39.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.302 (Modified Grain method) MP (exp database): 30.5 deg C Subcooled liquid VP: 0.338 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.475e+004 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33545 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 : 1.11E-005 atm-m3/mole Group Method: 2.13E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.576E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -3.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9680 Biowin2 (Non-Linear Model) : 0.9898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4406 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1047 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6559 Biowin6 (MITI Non-Linear Model): 0.7789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3034 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): 45.1 Pa (0.338 mm Hg) Log Koa (Koawin est ): 4.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66E-008 Octanol/air (Koa) model: 1.33E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.4E-006 Mackay model : 5.33E-006 Octanol/air (Koa) model: 1.06E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.5450 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.882 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.311 Log Koc: 0.920 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 = 0.373 (BCF = 2.359) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.11E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 53.27 hours (2.219 days) Half-Life from Model Lake : 664.2 hours (27.67 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 0.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.129 0.578 1000 Water 38.3 208 1000 Soil 61.5 416 1000 Sediment 0.0807 1.87e+003 0 Persistence Time: 236 hr
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