Try beta.chemspider
1,2,3,4,5-Hexadecanepentol
CCCCCCCCCCCC(C(C(C(CO)O)O)O)O
InChI=1S/C16H34O5/c1-2-3-4-5-6-7-8-9-10-11-13(18)15(20)16(21)14(19)12-17/h13-21H,2-12H2,1H3
BXULWNUPYZLLLL-UHFFFAOYSA-N
CSID:480484, http://www.chemspider.com/Chemical-Structure.480484.html (accessed 23:12, Jun 15, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.29 (Adapted Stein & Brown method) Melting Pt (deg C): 177.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.62E-012 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 48.45 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5073e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-010 atm-m3/mole Group Method: 8.10E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.174E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -7.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5037 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6202 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3219 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9475 Biowin6 (MITI Non-Linear Model): 0.9545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7251 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): 4.41E-008 Pa (3.31E-010 mm Hg) Log Koa (Koawin est ): 10.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68 Octanol/air (Koa) model: 0.0105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.456 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8448 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.145 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 : 838.2 Log Koc: 2.923 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 = 1.433 (BCF = 27.12) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 3.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.032E+006 hours (1.263E+005 days) Half-Life from Model Lake : 3.308E+007 hours (1.378E+006 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 0.535 4.29 1000 Water 26.2 208 1000 Soil 73 416 1000 Sediment 0.231 1.87e+003 0 Persistence Time: 306 hr
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