Contents
- Retention Index (Linear):
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
Experimental Melting Point:
Experimental Boiling Point:
Experimental Ionization Potent:
Experimental Vapor Pressure:
Experimental LogP:
Experimental Flash Point:
Experimental Freezing Point:
Experimental Gravity:
Experimental Refraction Index:
- Miscellaneous
Appearance:
Stability:
Toxicity:
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) = -0. 17Log Kow (Exper. database match) = -0. 38Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 16. 06 (Adapted Stein & Brown method)Melting Pt (deg C): -106. 24 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 1. 47E+003 (Mean VP of Antoine & Grain methods)MP (exp database): -92. 2 deg CBP (exp database): 6. 8 deg CVP (exp database): 1. 52E+03 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1e+006log Kow used: -0. 38 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 1. 63e+006 mg/L (40 deg C)Exper. Ref: SCHWEIZER, AE ET AL. (1978)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1e+006 mg/LWat Sol (Exper. database match) = 1630000. 00Exper. Ref: SCHWEIZER, AE ET AL. (1978)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 66E-005 atm-m3/moleGroup Method: 1. 81E-005 atm-m3/moleExper Database: 1. 77E-05 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 4. 508E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: -0. 38 (exp database)Log Kaw used: -3. 140 (exp database)Log Koa (KOAWIN v1. 10 estimate): 2. 760Log Koa (experimental database): 2. 000Probability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 8799Biowin2 (Non-Linear Model) : 0. 9701Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 1240 (weeks )Biowin4 (Primary Survey Model) : 3. 8260 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 6121Biowin6 (MITI Non-Linear Model): 0. 7268Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 8542Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 2. 03E+005 Pa (1. 52E+003 mm Hg)Log Koa (Exp database): 2. 000Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1. 48E-011 Octanol/air (Koa) model: 2. 45E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5. 35E-010 Mackay model : 1. 18E-009 Octanol/air (Koa) model: 1. 96E-009 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65. 5296 E-12 cm3/molecule-secHalf-Life = 0. 163 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 1. 959 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 8. 59E-010 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 13. 4Log Koc: 1. 127 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. 38 (expkow database)Volatilization from Water: Henry LC: 1. 77E-005 atm-m3/mole (Henry experimental database)Half-Life from Model River: 22. 89 hoursHalf-Life from Model Lake : 306. 1 hours (12. 75 days)Removal In Wastewater Treatment: Total removal: 2. 81 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 74 percentTotal to Air: 0. 98 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 712 3. 78 1000 Water 48. 9 360 1000 Soil 50. 3 720 1000 Sediment 0. 0898 3. 24e+003 0 Persistence Time: 304 hr
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