- Double-bond stereo
(4E)-1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-one
CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+
OQWKEEOHDMUXEO-BQYQJAHWSA-N
CSID:4445106, http://www.chemspider.com/Chemical-Structure.4445106.html (accessed 04:28, Dec 7, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.26 (Adapted Stein & Brown method) Melting Pt (deg C): 140.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-007 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 3.378 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-011 atm-m3/mole Group Method: 1.90E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.756E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -8.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0336 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7877 (weeks ) Biowin4 (Primary Survey Model) : 3.7441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4963 Biowin6 (MITI Non-Linear Model): 0.4184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1991 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): 0.000505 Pa (3.79E-006 mm Hg) Log Koa (Koawin est ): 12.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00594 Octanol/air (Koa) model: 1.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.322 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.3106 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 105.1506 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.306 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.221 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7471 Log Koc: 3.873 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 = 2.633 (BCF = 429.7) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.9E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.123E+006 hours (2.135E+005 days) Half-Life from Model Lake : 5.589E+007 hours (2.329E+006 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.00392 2.48 1000 Water 15.3 360 1000 Soil 80.7 720 1000 Sediment 4.01 3.24e+003 0 Persistence Time: 804 hr
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