Contents
- Retention Index (Kovats):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
- Miscellaneous
Safety:
- Gas Chromatography
Retention Index (Kovats):
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) = 3. 79Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 160. 28 (Adapted Stein & Brown method)Melting Pt (deg C): -28. 81 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 26. 3 (Mean VP of Antoine & Grain methods)BP (exp database): 112 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 0. 6165log Kow used: 3. 79 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 8. 0921 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 6. 78E-002 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 1. 986E+001 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 3. 79 (KowWin est)Log Kaw used: 0. 443 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 3. 347Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 2112Biowin2 (Non-Linear Model) : 0. 0042Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1. 9930 (months )Biowin4 (Primary Survey Model) : 3. 0304 (weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0. 1357Biowin6 (MITI Non-Linear Model): 0. 0000Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 1676Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 3. 31E+003 Pa (24. 8 mm Hg)Log Koa (Koawin est ): 3. 347Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9. 07E-010 Octanol/air (Koa) model: 5. 46E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3. 28E-008 Mackay model : 7. 26E-008 Octanol/air (Koa) model: 4. 37E-008 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0. 0000 E-12 cm3/molecule-secHalf-Life = -------Ozone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 5. 27E-008 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 224. 7Log Koc: 2. 352 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 = 2. 219 (BCF = 165. 4)log Kow used: 3. 79 (estimated)Volatilization from Water: Henry LC: 0. 0678 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 1. 936 hoursHalf-Life from Model Lake : 178. 8 hours (7. 452 days)Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96. 67 percentTotal biodegradation: 0. 06 percentTotal sludge adsorption: 12. 32 percentTotal to Air: 84. 29 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 33. 6 1e+005 1000 Water 32. 9 1. 44e+003 1000 Soil 27. 7 2. 88e+003 1000 Sediment 5. 87 1. 3e+004 0 Persistence Time: 255 hr
Click to predict properties on the Chemicalize site