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2,3-Diamino-1-butanol
CC(N)C(N)CO
InChI=1S/C4H12N2O/c1-3(5)4(6)2-7/h3-4,7H,2,5-6H2,1H3
MEJXMJZVIHRKKL-UHFFFAOYSA-N
Date of deprecation: 11:18, Jul 1, 2014 Reason for deprecation: Deprecate record: appears to be the result of name to structure conversion error
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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) = -2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.60 (Adapted Stein & Brown method) Melting Pt (deg C): 22.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.063 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -2.25 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.633E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.25 (KowWin est) Log Kaw used: -11.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1644 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1779 (weeks ) Biowin4 (Primary Survey Model) : 3.9135 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5785 Biowin6 (MITI Non-Linear Model): 0.5507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9381 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): 7.56 Pa (0.0567 mm Hg) Log Koa (Koawin est ): 9.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E-007 Octanol/air (Koa) model: 0.000506 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.43E-005 Mackay model : 3.17E-005 Octanol/air (Koa) model: 0.0389 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.8156 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.340 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.3E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.525 Log Koc: 0.547 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: -2.25 (estimated) Volatilization from Water: Henry LC: 6.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.958E+009 hours (3.733E+008 days) Half-Life from Model Lake : 9.773E+010 hours (4.072E+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 1.57e-006 2.68 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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