Try beta.chemspider
Hexadecylphosphonic acid
CCCCCCCCCCCCCCCCP(=O)(O)O
InChI=1S/C16H35O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H2,17,18,19)
JDPSFRXPDJVJMV-UHFFFAOYSA-N
CSID:10709249, http://www.chemspider.com/Chemical-Structure.10709249.html (accessed 14:03, Jun 16, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.28 (Adapted Stein & Brown method) Melting Pt (deg C): 86.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-009 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): 0.02271 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.774E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -7.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7101 Biowin2 (Non-Linear Model) : 0.6227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8203 (weeks ) Biowin4 (Primary Survey Model) : 3.6747 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5422 Biowin6 (MITI Non-Linear Model): 0.5353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8286 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): 5.2E-007 Pa (3.9E-009 mm Hg) Log Koa (Koawin est ): 14.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77 Octanol/air (Koa) model: 32.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1146 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.079 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.021E+004 Log Koc: 4.009 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 = 2.935 (BCF = 861.1) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 8.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+006 hours (5E+004 days) Half-Life from Model Lake : 1.309E+007 hours (5.455E+005 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.233 12.2 1000 Water 4.32 360 1000 Soil 35.9 720 1000 Sediment 59.6 3.24e+003 0 Persistence Time: 1.3e+003 hr
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