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1,1,1,2-Butanetetrol
CCC(O)C(O)(O)O CopyCopied
InChI=1S/C4H10O4/c1-2-3(5)4(6,7)8/h3,5-8H,2H2,1H3 CopyCopied
NDEIPVVSKGHSTL-UHFFFAOYSA-N CopyCopied
Date of deprecation: 12:49, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.18 (Adapted Stein & Brown method) Melting Pt (deg C): 54.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000455 (Modified Grain method) Subcooled liquid VP: 0.000849 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): 1.279e+005 log Kow used: -0.13 (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 : 3.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.716E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.13 (KowWin est) Log Kaw used: -7.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6642 Biowin2 (Non-Linear Model) : 0.6613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8771 (weeks ) Biowin4 (Primary Survey Model) : 3.6476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5767 Biowin6 (MITI Non-Linear Model): 0.6797 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4152 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): 0.113 Pa (0.000849 mm Hg) Log Koa (Koawin est ): 7.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E-005 Octanol/air (Koa) model: 1.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000956 Mackay model : 0.00212 Octanol/air (Koa) model: 0.00116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6126 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.819 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -0.13 (estimated) Volatilization from Water: Henry LC: 3.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.101E+006 hours (8.753E+004 days) Half-Life from Model Lake : 2.292E+007 hours (9.549E+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 0.00718 7.64 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 579 hr
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