- Double-bond stereo
(3E)-3-Tridecen-2-one
CCCCCCCCC/C=C/C(=O)C
InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h11-12H,3-10H2,1-2H3/b12-11+
HVDXPWBGDAVMSY-VAWYXSNFSA-N
CSID:8505788, http://www.chemspider.com/Chemical-Structure.8505788.html (accessed 10:09, Apr 19, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.99 (Adapted Stein & Brown method) Melting Pt (deg C): 24.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0204 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.013 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9653 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 : 3.95E-004 atm-m3/mole Group Method: 2.56E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.313E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -1.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7693 Biowin2 (Non-Linear Model) : 0.8336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0412 (weeks ) Biowin4 (Primary Survey Model) : 3.8113 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6543 Biowin6 (MITI Non-Linear Model): 0.7726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0282 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): 2.75 Pa (0.0206 mm Hg) Log Koa (Koawin est ): 6.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-006 Octanol/air (Koa) model: 8.55E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.94E-005 Mackay model : 8.74E-005 Octanol/air (Koa) model: 6.84E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8052 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.6452 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.077 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.870 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-] Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 6.34E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 945.2 Log Koc: 2.976 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 = 1.957 (BCF = 90.61) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 0.000256 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.634 hours Half-Life from Model Lake : 168.1 hours (7.002 days) Removal In Wastewater Treatment: Total removal: 69.90 percent Total biodegradation: 0.59 percent Total sludge adsorption: 66.16 percent Total to Air: 3.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.418 3.37 1000 Water 16.3 360 1000 Soil 72.5 720 1000 Sediment 10.8 3.24e+003 0 Persistence Time: 476 hr
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