- 2 of 2 defined stereocentres
(2S)-1-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2-nonadecanol
O[C@H](C[C@H]1OC(OC1)(C)C)CCCCCCCCCCCCCCCCC
InChI=1S/C24H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)20-23-21-26-24(2,3)27-23/h22-23,25H,4-21H2,1-3H3/t22-,23+/m0/s1
DFEQQPDHDHPYEJ-XZOQPEGZSA-N
CSID:9903439, http://www.chemspider.com/Chemical-Structure.9903439.html (accessed 06:17, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.63 (Adapted Stein & Brown method) Melting Pt (deg C): 166.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-010 (Modified Grain method) Subcooled liquid VP: 1.43E-008 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): 0.0002603 log Kow used: 8.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00050873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.586E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.99 (KowWin est) Log Kaw used: -4.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0471 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5780 (weeks-months) Biowin4 (Primary Survey Model) : 3.5184 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6223 Biowin6 (MITI Non-Linear Model): 0.4943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2409 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): 1.91E-006 Pa (1.43E-008 mm Hg) Log Koa (Koawin est ): 13.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57 Octanol/air (Koa) model: 18.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2328 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3201 Log Koc: 3.505 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 = 0.587 (BCF = 3.864) log Kow used: 8.99 (estimated) Volatilization from Water: Henry LC: 3.13E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3671 hours (152.9 days) Half-Life from Model Lake : 4.021E+004 hours (1675 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0574 5.01 1000 Water 1.84 900 1000 Soil 30.5 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 3.26e+003 hr
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