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- Double-bond stereo
(2E)-3-(4-Methylphenyl)-2-buten-1-ol
Cc1ccc(cc1)C(\C)=C\CO
InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3-7,12H,8H2,1-2H3/b10-7+
PFYCTKBBWLXTAX-JXMROGBWSA-N
CSID:9248890, http://www.chemspider.com/Chemical-Structure.9248890.html (accessed 00:12, May 17, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.59 (Adapted Stein & Brown method) Melting Pt (deg C): 34.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000458 (Modified Grain method) Subcooled liquid VP: 0.000562 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): 670.9 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1287.7 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 : 2.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.457E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -4.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8837 Biowin2 (Non-Linear Model) : 0.9168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9258 (weeks ) Biowin4 (Primary Survey Model) : 3.6746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5210 Biowin6 (MITI Non-Linear Model): 0.5279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0882 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): 0.0749 Pa (0.000562 mm Hg) Log Koa (Koawin est ): 7.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E-005 Octanol/air (Koa) model: 1.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00144 Mackay model : 0.00319 Octanol/air (Koa) model: 0.00153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3666 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.346 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 142.7 Log Koc: 2.154 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 = 0.912 (BCF = 8.161) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2723 hours (113.5 days) Half-Life from Model Lake : 2.981E+004 hours (1242 days) Removal In Wastewater Treatment: Total removal: 5.23 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0293 0.278 1000 Water 25.7 360 1000 Soil 73.9 720 1000 Sediment 0.385 3.24e+003 0 Persistence Time: 455 hr
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