Try beta.chemspider
3-Tetradecyldihydro-2,5-furandione
CCCCCCCCCCCCCCC1CC(=O)OC1=O
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(19)21-18(16)20/h16H,2-15H2,1H3
BZECBEKZECEQRI-UHFFFAOYSA-N
CSID:88599, http://www.chemspider.com/Chemical-Structure.88599.html (accessed 10:29, May 11, 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) = 7.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.55 (Adapted Stein & Brown method) Melting Pt (deg C): 79.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method) Subcooled liquid VP: 4.04E-005 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): 0.004065 log Kow used: 7.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.05138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.161E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.61 (KowWin est) Log Kaw used: -1.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7148 Biowin2 (Non-Linear Model) : 0.6554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8424 (weeks ) Biowin4 (Primary Survey Model) : 3.6891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5052 Biowin6 (MITI Non-Linear Model): 0.4200 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6961 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): 0.00539 Pa (4.04E-005 mm Hg) Log Koa (Koawin est ): 9.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000557 Octanol/air (Koa) model: 0.000294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0197 Mackay model : 0.0427 Octanol/air (Koa) model: 0.023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0829 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0312 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4638 Log Koc: 3.666 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 = 2.471 (BCF = 296.1) log Kow used: 7.61 (estimated) Volatilization from Water: Henry LC: 0.00083 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.971 hours Half-Life from Model Lake : 176.8 hours (7.366 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.44 13.5 1000 Water 3.83 360 1000 Soil 28.4 720 1000 Sediment 67.3 3.24e+003 0 Persistence Time: 1.23e+003 hr
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