Try beta.chemspider
2-(Tridecyloxy)ethyl dihydrogen phosphate
CCCCCCCCCCCCCOCCOP(=O)(O)O
InChI=1S/C15H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H2,16,17,18)
ZFIPQMZIBVDQOK-UHFFFAOYSA-N
CSID:17215400, http://www.chemspider.com/Chemical-Structure.17215400.html (accessed 04:57, May 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.78 (Adapted Stein & Brown method) Melting Pt (deg C): 87.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-010 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.5709 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.961E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -10.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3542 Biowin2 (Non-Linear Model) : 0.0398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7720 (weeks ) Biowin4 (Primary Survey Model) : 3.6390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4408 Biowin6 (MITI Non-Linear Model): 0.2861 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5454 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 15.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9008 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.883E+004 Log Koc: 4.275 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 = 2.077 (BCF = 119.4) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.332E+008 hours (3.888E+007 days) Half-Life from Model Lake : 1.018E+010 hours (4.242E+008 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00919 4.59 1000 Water 13.3 360 1000 Soil 74.1 720 1000 Sediment 12.6 3.24e+003 0 Persistence Time: 871 hr
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