Try beta.chemspider
1,2,10-Decanetriol
C(CCCCO)CCCC(CO)O
InChI=1S/C10H22O3/c11-8-6-4-2-1-3-5-7-10(13)9-12/h10-13H,1-9H2
RHINSRUDDXGHLV-UHFFFAOYSA-N
CSID:2017594, http://www.chemspider.com/Chemical-Structure.2017594.html (accessed 04:42, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.77 (Adapted Stein & Brown method) Melting Pt (deg C): 90.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.73E-007 (Modified Grain method) Subcooled liquid VP: 2.86E-006 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): 4711 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-008 atm-m3/mole Group Method: 1.69E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.577E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -5.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1331 Biowin2 (Non-Linear Model) : 0.9749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2586 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9616 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0235 Biowin6 (MITI Non-Linear Model): 0.9783 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3024 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): 0.000381 Pa (2.86E-006 mm Hg) Log Koa (Koawin est ): 6.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00787 Octanol/air (Koa) model: 2.02E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.221 Mackay model : 0.386 Octanol/air (Koa) model: 0.000161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.6257 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.484 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.217 (BCF = 1.648) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 4.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.752E+004 hours (730 days) Half-Life from Model Lake : 1.913E+005 hours (7969 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.826 8.97 1000 Water 34.6 208 1000 Soil 64.6 416 1000 Sediment 0.0681 1.87e+003 0 Persistence Time: 304 hr
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