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1-(2-Naphthyl)-1-octadecanone
CCCCCCCCCCCCCCCCCC(=O)c1ccc2ccccc2c1
InChI=1S/C28H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(29)27-23-22-25-19-17-18-20-26(25)24-27/h17-20,22-24H,2-16,21H2,1H3
JTVHJGVRAXNHNH-UHFFFAOYSA-N
CSID:3269991, http://www.chemspider.com/Chemical-Structure.3269991.html (accessed 14:11, 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) = 10.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.93 (Adapted Stein & Brown method) Melting Pt (deg C): 188.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 5.22E-008 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): 2.373e-006 log Kow used: 10.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1478e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-005 atm-m3/mole Group Method: 1.90E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.232E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.71 (KowWin est) Log Kaw used: -2.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6749 Biowin2 (Non-Linear Model) : 0.2307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6029 (weeks-months) Biowin4 (Primary Survey Model) : 3.5252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5044 Biowin6 (MITI Non-Linear Model): 0.4252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2053 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): 6.96E-006 Pa (5.22E-008 mm Hg) Log Koa (Koawin est ): 13.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.431 Octanol/air (Koa) model: 3.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7181 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.870 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.637E+006 Log Koc: 6.984 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 = 0.500 (BCF = 3.162) log Kow used: 10.71 (estimated) Volatilization from Water: Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.149 hours Half-Life from Model Lake : 255.5 hours (10.64 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0638 5.74 1000 Water 1.83 900 1000 Soil 30.7 1.8e+003 1000 Sediment 67.4 8.1e+003 0 Persistence Time: 3.28e+003 hr
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