- 2 of 2 defined stereocentres
(4S,5S)-4,5-Dihydroxyhexanal
C[C@@H]([C@H](CCC=O)O)O
InChI=1S/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1
XXIHHRIZGBRENI-WDSKDSINSA-N
CSID:4574361, http://www.chemspider.com/Chemical-Structure.4574361.html (accessed 12:56, Oct 3, 2023)
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) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 246.27 (Adapted Stein & Brown method) Melting Pt (deg C): 24.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00258 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.005e+005 log Kow used: -0.87 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-010 atm-m3/mole Group Method: 8.68E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.964E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -7.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2867 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2494 (weeks ) Biowin4 (Primary Survey Model) : 4.1126 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0505 Biowin6 (MITI Non-Linear Model): 0.9843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8649 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): 0.331 Pa (0.00248 mm Hg) Log Koa (Koawin est ): 7.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E-006 Octanol/air (Koa) model: 2.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000328 Mackay model : 0.000725 Octanol/air (Koa) model: 0.00023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.1735 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.841 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000526 (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: -0.87 (estimated) Volatilization from Water: Henry LC: 2.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.387E+006 hours (9.945E+004 days) Half-Life from Model Lake : 2.604E+007 hours (1.085E+006 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 0.00658 5.68 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 576 hr
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