3-(2-Dodecen-1-yl)dihydro-2,5-furandione
CCCCCCCCCC=CCC1CC(=O)OC1=O
InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3
UYCICMIUKYEYEU-UHFFFAOYSA-N
CSID:27666, http://www.chemspider.com/Chemical-Structure.27666.html (accessed 06:37, Mar 29, 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) = 6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.92 (Adapted Stein & Brown method) Melting Pt (deg C): 56.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-005 (Modified Grain method) Subcooled liquid VP: 0.000119 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): 0.06367 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.364E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.41 (KowWin est) Log Kaw used: -1.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7292 Biowin2 (Non-Linear Model) : 0.7445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9088 (weeks ) Biowin4 (Primary Survey Model) : 3.7325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4094 Biowin6 (MITI Non-Linear Model): 0.2468 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4451 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): 0.0159 Pa (0.000119 mm Hg) Log Koa (Koawin est ): 8.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000189 Octanol/air (Koa) model: 3.72E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00678 Mackay model : 0.0149 Octanol/air (Koa) model: 0.00297 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3023 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.9023 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.852 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.669 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1363 Log Koc: 3.135 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 = 2.739 (BCF = 548.9) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 0.000414 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.974 hours Half-Life from Model Lake : 180.2 hours (7.508 days) Removal In Wastewater Treatment: Total removal: 93.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.40 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0681 1.35 1000 Water 5.28 360 1000 Soil 34 720 1000 Sediment 60.7 3.24e+003 0 Persistence Time: 1.02e+003 hr
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