Contents
- Retention Index (Linear):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental Boiling Point:
Experimental Ionization Potent:
Experimental Vapor Pressure:
Experimental Flash Point:
Experimental Freezing Point:
Experimental Gravity:
Experimental Refraction Index:
Experimental Solubility:
- Miscellaneous
Appearance:
Safety:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
- Gas Chromatography
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):
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) = 1. 88Log Kow (Exper. database match) = 1. 52Exper. Ref: Funasaki, N et al. (1985)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 67. 34 (Adapted Stein & Brown method)Melting Pt (deg C): -98. 95 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 151 (Mean VP of Antoine & Grain methods)MP (exp database): -86. 8 deg CBP (exp database): 68. 5 deg CVP (exp database): 1. 49E+02 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 5800log Kow used: 1. 52 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 8800 mg/L (20 deg C)Exper. Ref: HEITMANN, W ET AL (1987)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 15525 mg/LWat Sol (Exper. database match) = 8800. 00Exper. Ref: HEITMANN, W ET AL (1987)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 2. 68E-003 atm-m3/moleGroup Method: 4. 99E-003 atm-m3/moleExper Database: 2. 28E-03 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 3. 500E-003 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 1. 52 (exp database)Log Kaw used: -1. 031 (exp database)Log Koa (KOAWIN v1. 10 estimate): 2. 551Log Koa (experimental database): 2. 660Probability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3515Biowin2 (Non-Linear Model) : 0. 1334Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 9647 (weeks )Biowin4 (Primary Survey Model) : 3. 6906 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3099Biowin6 (MITI Non-Linear Model): 0. 3423Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 0712Ready 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): 1. 99E+004 Pa (149 mm Hg)Log Koa (Exp database): 2. 660Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1. 51E-010 Octanol/air (Koa) model: 1. 12E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5. 45E-009 Mackay model : 1. 21E-008 Octanol/air (Koa) model: 8. 98E-009 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24. 3371 E-12 cm3/molecule-secHalf-Life = 0. 439 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 5. 274 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 8. 77E-009 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 10. 5Log Koc: 1. 021 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. 470 (BCF = 2. 954)log Kow used: 1. 52 (expkow database)Volatilization from Water: Henry LC: 0. 00228 atm-m3/mole (Henry experimental database)Half-Life from Model River: 1. 291 hoursHalf-Life from Model Lake : 98. 84 hours (4. 118 days)Removal In Wastewater Treatment: Total removal: 48. 59 percentTotal biodegradation: 0. 06 percentTotal sludge adsorption: 1. 14 percentTotal to Air: 47. 40 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 19. 4 25. 2 1000 Water 61 360 1000 Soil 19. 5 720 1000 Sediment 0. 147 3. 24e+003 0 Persistence Time: 108 hr
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