Try beta.chemspider
2-(2,2-Diethoxyethyl)-1,3-propanediol
CCOC(CC(CO)CO)OCC
InChI=1S/C9H20O4/c1-3-12-9(13-4-2)5-8(6-10)7-11/h8-11H,3-7H2,1-2H3
HKZYWLNVGYRMDG-UHFFFAOYSA-N
CSID:11439422, http://www.chemspider.com/Chemical-Structure.11439422.html (accessed 03:45, May 8, 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) = 0.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.07 (Adapted Stein & Brown method) Melting Pt (deg C): 57.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.2E-005 (Modified Grain method) Subcooled liquid VP: 8.36E-005 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): 4.08e+004 log Kow used: 0.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-010 atm-m3/mole Group Method: 4.45E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.604E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.08 (KowWin est) Log Kaw used: -7.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2788 Biowin2 (Non-Linear Model) : 0.0128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0769 (weeks ) Biowin4 (Primary Survey Model) : 3.8098 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6120 Biowin6 (MITI Non-Linear Model): 0.6805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2262 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): 0.0111 Pa (8.36E-005 mm Hg) Log Koa (Koawin est ): 7.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000269 Octanol/air (Koa) model: 1.95E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00963 Mackay model : 0.0211 Octanol/air (Koa) model: 0.00156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4252 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0154 (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 = 0.500 (BCF = 3.162) log Kow used: 0.08 (estimated) Volatilization from Water: Henry LC: 3.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.194E+006 hours (9.142E+004 days) Half-Life from Model Lake : 2.394E+007 hours (9.973E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00867 7.46 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 580 hr
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