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- Double-bond stereo
(2E)-5-Methyl-2-hepten-4-one
CCC(C)C(=O)/C=C/C
InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
ARJWAURHQDJJAC-GQCTYLIASA-N
CSID:4515100, http://www.chemspider.com/Chemical-Structure.4515100.html (accessed 16:51, Apr 24, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.22 (Adapted Stein & Brown method) Melting Pt (deg C): -42.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1208 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 503.57 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 : 9.58E-005 atm-m3/mole Group Method: 5.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.114E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -2.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6943 Biowin2 (Non-Linear Model) : 0.6821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8978 (weeks ) Biowin4 (Primary Survey Model) : 3.6434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4668 Biowin6 (MITI Non-Linear Model): 0.5401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0814 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): 455 Pa (3.41 mm Hg) Log Koa (Koawin est ): 4.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E-009 Octanol/air (Koa) model: 1.04E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.38E-007 Mackay model : 5.28E-007 Octanol/air (Koa) model: 8.32E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0259 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 63.8659 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.251 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.010 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): 3.83E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.59 Log Koc: 1.619 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 = 1.010 (BCF = 10.23) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 12.35 hours Half-Life from Model Lake : 228.9 hours (9.539 days) Removal In Wastewater Treatment: Total removal: 5.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 percent Total to Air: 3.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.628 4.12 1000 Water 28.5 360 1000 Soil 70.7 720 1000 Sediment 0.131 3.24e+003 0 Persistence Time: 380 hr
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