- Double-bond stereo
(3E,5E)-3,5-Octadien-2-one
CC/C=C/C=C/C(=O)C
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
LWRKMRFJEUFXIB-YTXTXJHMSA-N
CSID:4509692, http://www.chemspider.com/Chemical-Structure.4509692.html (accessed 14:42, Mar 28, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.67 (Adapted Stein & Brown method) Melting Pt (deg C): -31.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1624 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 654.12 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 : 6.86E-005 atm-m3/mole Group Method: 9.96E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.549E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -2.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8037 Biowin2 (Non-Linear Model) : 0.9331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2006 (weeks ) Biowin4 (Primary Survey Model) : 3.9154 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5354 Biowin6 (MITI Non-Linear Model): 0.5882 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3008 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): 188 Pa (1.41 mm Hg) Log Koa (Koawin est ): 4.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-008 Octanol/air (Koa) model: 1.05E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-007 Mackay model : 1.28E-006 Octanol/air (Koa) model: 8.42E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.0033 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.995 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.215500 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.935 Hrs Fraction sorbed to airborne particulates (phi): 9.26E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.29 Log Koc: 1.646 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 = 0.901 (BCF = 7.96) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 9.96E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 66.64 hours (2.777 days) Half-Life from Model Lake : 820.5 hours (34.19 days) Removal In Wastewater Treatment: Total removal: 2.87 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 percent Total to Air: 0.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.124 0.981 1000 Water 31 360 1000 Soil 68.8 720 1000 Sediment 0.12 3.24e+003 0 Persistence Time: 407 hr
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