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- Double-bond stereo
(1E)-1-Chloro-4-methyl-1-penten-3-one
CC(C)C(=O)/C=C/Cl
InChI=1S/C6H9ClO/c1-5(2)6(8)3-4-7/h3-5H,1-2H3/b4-3+
YCDOHSUMKPOXSR-ONEGZZNKSA-N
CSID:4949670, http://www.chemspider.com/Chemical-Structure.4949670.html (accessed 22:31, Jun 15, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 146.21 (Adapted Stein & Brown method) Melting Pt (deg C): -42.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3336 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 988.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-005 atm-m3/mole Group Method: 1.47E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.174E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -2.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5799 Biowin2 (Non-Linear Model) : 0.2351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7105 (weeks-months) Biowin4 (Primary Survey Model) : 3.5336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3990 Biowin6 (MITI Non-Linear Model): 0.2476 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0425 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): 744 Pa (5.58 mm Hg) Log Koa (Koawin est ): 4.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03E-009 Octanol/air (Koa) model: 8.49E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.46E-007 Mackay model : 3.23E-007 Octanol/air (Koa) model: 6.79E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1754 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 14.6118 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 9.742 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 8.784 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012513 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec [Trans-] Half-Life = 91.588 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 45.794 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.34E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.53 Log Koc: 1.333 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 = 0.589 (BCF = 3.885) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 47.04 hours (1.96 days) Half-Life from Model Lake : 609.7 hours (25.4 days) Removal In Wastewater Treatment: Total removal: 2.83 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.41 19.3 1000 Water 37.8 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 644 hr
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