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Cycloicosanone
C1CCCCCCCCCC(=O)CCCCCCCCC1
InChI=1S/C20H38O/c21-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-20/h1-19H2
NPEJHLDODKUWCF-UHFFFAOYSA-N
CSID:11570359, http://www.chemspider.com/Chemical-Structure.11570359.html (accessed 15:00, Jun 14, 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) = 8.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.57 (Adapted Stein & Brown method) Melting Pt (deg C): 83.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.09E-006 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.00194 log Kow used: 8.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-003 atm-m3/mole Group Method: 1.62E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.816E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.00 (KowWin est) Log Kaw used: -0.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6142 Biowin2 (Non-Linear Model) : 0.1643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5258 (weeks-months) Biowin4 (Primary Survey Model) : 3.4006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3285 Biowin6 (MITI Non-Linear Model): 0.3431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8361 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): 0.00435 Pa (3.26E-005 mm Hg) Log Koa (Koawin est ): 8.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00069 Octanol/air (Koa) model: 0.000222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0243 Mackay model : 0.0523 Octanol/air (Koa) model: 0.0175 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8797 E-12 cm3/molecule-sec Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.026 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0383 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.986E+004 Log Koc: 4.902 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 = 3.438 (BCF = 2743) log Kow used: 8.00 (estimated) Volatilization from Water: Henry LC: 0.00162 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.371 hours Half-Life from Model Lake : 169.8 hours (7.074 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.112 8.05 1000 Water 1.92 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.09e+003 hr
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