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- Double-bond stereo
(1E)-1-(4-Methoxyphenyl)-1-decen-3-one
CCCCCCCC(=O)/C=C/c1ccc(cc1)OC
InChI=1S/C17H24O2/c1-3-4-5-6-7-8-16(18)12-9-15-10-13-17(19-2)14-11-15/h9-14H,3-8H2,1-2H3/b12-9+
CQABVHABRJTBIS-FMIVXFBMSA-N
CSID:4523709, http://www.chemspider.com/Chemical-Structure.4523709.html (accessed 07:14, Apr 25, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.43 (Adapted Stein & Brown method) Melting Pt (deg C): 103.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-005 (Modified Grain method) Subcooled liquid VP: 0.000116 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): 0.9784 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-007 atm-m3/mole Group Method: 1.54E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.968E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -4.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8708 Biowin2 (Non-Linear Model) : 0.9503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8415 (weeks ) Biowin4 (Primary Survey Model) : 3.7960 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5930 Biowin6 (MITI Non-Linear Model): 0.5789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2275 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): 0.0155 Pa (0.000116 mm Hg) Log Koa (Koawin est ): 9.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000194 Octanol/air (Koa) model: 0.00182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00696 Mackay model : 0.0153 Octanol/air (Koa) model: 0.127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7040 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.5440 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.552 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.433 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4519 Log Koc: 3.655 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 = 3.200 (BCF = 1585) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 615.1 hours (25.63 days) Half-Life from Model Lake : 6846 hours (285.2 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.82 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.218 2.77 1000 Water 17.6 360 1000 Soil 59.4 720 1000 Sediment 22.8 3.24e+003 0 Persistence Time: 587 hr
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