Palmitaldehyde
CCCCCCCCCCCCCCCC=O
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
NIOYUNMRJMEDGI-UHFFFAOYSA-N
CSID:959, http://www.chemspider.com/Chemical-Structure.959.html (accessed 16:20, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.82 (Adapted Stein & Brown method) Melting Pt (deg C): 46.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00072 (Modified Grain method) MP (exp database): 35 deg C Subcooled liquid VP: 0.000885 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): 0.04974 log Kow used: 6.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-003 atm-m3/mole Group Method: 7.56E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.579E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.71 (KowWin est) Log Kaw used: -0.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0261 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9885 (weeks ) Biowin4 (Primary Survey Model) : 3.9666 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1005 Biowin6 (MITI Non-Linear Model): 0.9874 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9252 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): 0.118 Pa (0.000885 mm Hg) Log Koa (Koawin est ): 7.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E-005 Octanol/air (Koa) model: 8.61E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000917 Mackay model : 0.00203 Octanol/air (Koa) model: 0.000688 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9616 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7897 Log Koc: 3.897 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 = 2.966 (BCF = 925.4) log Kow used: 6.71 (estimated) Volatilization from Water: Henry LC: 0.00756 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.702 hours Half-Life from Model Lake : 148.6 hours (6.191 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.99 percent Total to Air: 1.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.262 5.98 1000 Water 4.51 360 1000 Soil 31.7 720 1000 Sediment 63.5 3.24e+003 0 Persistence Time: 1.09e+003 hr
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