Contents
- Retention Index (Normal Alkane):
- 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):
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. 27Log Kow (Exper. database match) = 0. 26Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 47. 27 (Adapted Stein & Brown method)Melting Pt (deg C): -83. 69 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 592 (Mean VP of Antoine & Grain methods)MP (exp database): -95. 1 deg CBP (exp database): 31. 7 deg CVP (exp database): 5. 80E+02 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 8. 381e+005log Kow used: 0. 26 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 1e+006 mg/L (25 deg C)Exper. Ref: DORIGAN, J ET AL. (1976) @2NDWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 6. 5379e+005 mg/LWat Sol (Exper. database match) = 1000000. 00Exper. Ref: DORIGAN, J ET AL. (1976) @2NDECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 34E-005 atm-m3/moleGroup Method: IncompleteExper Database: 4. 51E-05 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 5. 494E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 0. 26 (exp database)Log Kaw used: -2. 734 (exp database)Log Koa (KOAWIN v1. 10 estimate): 2. 994Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 8732Biowin2 (Non-Linear Model) : 0. 9637Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 0930 (weeks )Biowin4 (Primary Survey Model) : 3. 8057 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 5197Biowin6 (MITI Non-Linear Model): 0. 6163Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 6884Ready 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): 7. 73E+004 Pa (580 mm Hg)Log Koa (Koawin est ): 2. 994Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 88E-011 Octanol/air (Koa) model: 2. 42E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 4E-009 Mackay model : 3. 1E-009 Octanol/air (Koa) model: 1. 94E-008 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39. 3766 E-12 cm3/molecule-secHalf-Life = 0. 272 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 260 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 25E-009 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 26. 32Log Koc: 1. 420 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. 26 (expkow database)Volatilization from Water: Henry LC: 4. 51E-005 atm-m3/mole (Henry experimental database)Half-Life from Model River: 10. 77 hoursHalf-Life from Model Lake : 181. 9 hours (7. 579 days)Removal In Wastewater Treatment: Total removal: 4. 19 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 73 percentTotal to Air: 2. 38 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 1. 52 6. 52 1000 Water 48. 9 360 1000 Soil 49. 5 720 1000 Sediment 0. 091 3. 24e+003 0 Persistence Time: 272 hr
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