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1-Methoxy-1,2,3,4,5-pentanepentol
COC(C(C(C(CO)O)O)O)O
InChI=1S/C6H14O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-11H,2H2,1H3
DOQCZWCNEVALAD-UHFFFAOYSA-N
Date of deprecation: 09:57, Oct 26, 2023 Reason for deprecation: Deprecate record: no stereocentres and no datasources
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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) = -3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.31 (Adapted Stein & Brown method) Melting Pt (deg C): 113.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.83E-008 (Modified Grain method) Subcooled liquid VP: 6.65E-007 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): 1e+006 log Kow used: -3.17 (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 : 1.75E-013 atm-m3/mole Group Method: 8.88E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.117E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.17 (KowWin est) Log Kaw used: -11.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1071 Biowin2 (Non-Linear Model) : 0.9297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5878 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2224 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8245 Biowin6 (MITI Non-Linear Model): 0.9029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5257 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): 8.87E-005 Pa (6.65E-007 mm Hg) Log Koa (Koawin est ): 7.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0338 Octanol/air (Koa) model: 2.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.55 Mackay model : 0.73 Octanol/air (Koa) model: 0.00185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.3136 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.470 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.64 (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: -3.17 (estimated) Volatilization from Water: Henry LC: 1.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.516E+009 hours (1.881E+008 days) Half-Life from Model Lake : 4.926E+010 hours (2.053E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.45e-005 2.94 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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