Try beta.chemspider
[3-(Dodecyloxy)-2-hydroxypropyl]phosphonic acid
O=P(O)(O)CC(O)COCCCCCCCCCCCC
InChI=1S/C15H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21(17,18)19/h15-16H,2-14H2,1H3,(H2,17,18,19)
SHGBOVQHAREBPD-UHFFFAOYSA-N
CSID:9733633, http://www.chemspider.com/Chemical-Structure.9733633.html (accessed 05:28, Jun 1, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.44 (Adapted Stein & Brown method) Melting Pt (deg C): 89.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-011 (Modified Grain method) Subcooled liquid VP: 1.23E-010 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): 36.85 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 650 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 : 2.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.394E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -14.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5129 Biowin2 (Non-Linear Model) : 0.1125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9319 (weeks ) Biowin4 (Primary Survey Model) : 3.7685 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5018 Biowin6 (MITI Non-Linear Model): 0.3919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4863 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 17.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 6.92E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4984 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.020 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.654E+004 Log Koc: 4.218 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 = 1.905 (BCF = 80.32) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 2.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.07E+012 hours (2.112E+011 days) Half-Life from Model Lake : 5.531E+013 hours (2.304E+012 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 2.55e-005 6.04 1000 Water 16.3 360 1000 Soil 83.2 720 1000 Sediment 0.567 3.24e+003 0 Persistence Time: 783 hr
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