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- Double-bond stereo
(3E)-2-Methyl-6-(4-methylphenyl)-3-heptene-2,6-diol
CC1=CC=C(C=C1)C(C)(C/C=C/C(C)(C)O)O
InChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3/b10-5+
SPZUMECVMNZCHK-BJMVGYQFSA-N
CSID:9554237, http://www.chemspider.com/Chemical-Structure.9554237.html (accessed 01:57, Jul 2, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.73 (Adapted Stein & Brown method) Melting Pt (deg C): 105.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-007 (Modified Grain method) Subcooled liquid VP: 5.05E-006 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): 26.03 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 492.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.844E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -5.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3228 Biowin2 (Non-Linear Model) : 0.0396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.1342 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2876 Biowin6 (MITI Non-Linear Model): 0.1082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9456 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): 0.000673 Pa (5.05E-006 mm Hg) Log Koa (Koawin est ): 9.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00446 Octanol/air (Koa) model: 0.000388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.139 Mackay model : 0.263 Octanol/air (Koa) model: 0.0301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.0222 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.6222 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.12 Log Koc: 1.682 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 = 2.045 (BCF = 110.9) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 5.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.598E+004 hours (665.7 days) Half-Life from Model Lake : 1.744E+005 hours (7268 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0734 3.5 1000 Water 13 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 1.81e+003 hr
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