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1,9,10-Octadecanetriol
CCCCCCCCC(C(CCCCCCCCO)O)O
InChI=1S/C18H38O3/c1-2-3-4-5-8-11-14-17(20)18(21)15-12-9-6-7-10-13-16-19/h17-21H,2-16H2,1H3
RGQVEMVVEFTMJD-UHFFFAOYSA-N
CSID:99591, http://www.chemspider.com/Chemical-Structure.99591.html (accessed 01:10, May 17, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.08 (Adapted Stein & Brown method) Melting Pt (deg C): 145.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-010 (Modified Grain method) Subcooled liquid VP: 7.56E-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): 0.5822 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-007 atm-m3/mole Group Method: 4.45E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.138E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -4.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1882 Biowin2 (Non-Linear Model) : 0.9804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3089 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0687 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9359 Biowin6 (MITI Non-Linear Model): 0.9555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8952 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): 1.01E-006 Pa (7.56E-009 mm Hg) Log Koa (Koawin est ): 9.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98 Octanol/air (Koa) model: 0.00151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.6718 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1043 Log Koc: 3.018 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 = 2.186 (BCF = 153.3) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 4.45E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2290 hours (95.42 days) Half-Life from Model Lake : 2.513E+004 hours (1047 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.567 5.75 1000 Water 20 208 1000 Soil 63.7 416 1000 Sediment 15.8 1.87e+003 0 Persistence Time: 367 hr
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