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 Vapor Pressure:
Experimental Flash Point:
Experimental Freezing Point:
Experimental Gravity:
Experimental Refraction Index:
Experimental Solubility:
- 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):
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) = 2. 55Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 238. 93 (Adapted Stein & Brown method)Melting Pt (deg C): 37. 10 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0614 (Mean VP of Antoine & Grain methods)MP (exp database): 0 deg CBP (exp database): 243. 5 deg CVP (exp database): 2. 00E-02 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 43. 66log Kow used: 2. 55 (estimated)no-melting pt equation usedWater Sol (Exper. database match) = 678 mg/L (25 deg C)Exper. Ref: HORVATH, AL ET AL. (1999)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 285. 43 mg/LWat Sol (Exper. database match) = 678. 00Exper. Ref: HORVATH, AL ET AL. (1999)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 72E-005 atm-m3/moleGroup Method: IncompleteExper Database: 1. 40E-05 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 6. 396E-004 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 55 (KowWin est)Log Kaw used: -3. 242 (exp database)Log Koa (KOAWIN v1. 10 estimate): 5. 792Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3983Biowin2 (Non-Linear Model) : 0. 0000Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 5511 (weeks-months)Biowin4 (Primary Survey Model) : 3. 4906 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0. 0305Biowin6 (MITI Non-Linear Model): 0. 0001Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1. 9407Ready 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): 2. 67 Pa (0. 02 mm Hg)Log Koa (Koawin est ): 5. 792Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1. 13E-006 Octanol/air (Koa) model: 1. 52E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4. 06E-005 Mackay model : 9E-005 Octanol/air (Koa) model: 1. 22E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0. 1399 E-12 cm3/molecule-secHalf-Life = 76. 439 Days (12-hr day; 1. 5E6 OH/cm3)Ozone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 6. 53E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 106. 8Log Koc: 2. 029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Total Kb for pH > 8 at 25 deg C : 3. 064E+003 L/mol-secKb Half-Life at pH 8: 3. 770 minutesKb Half-Life at pH 7: 37. 697 minutesBioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 1. 264 (BCF = 18. 36)log Kow used: 2. 55 (estimated)Volatilization from Water: Henry LC: 1. 4E-005 atm-m3/mole (Henry experimental database)Half-Life from Model River: 79. 65 hours (3. 319 days)Half-Life from Model Lake : 1025 hours (42. 7 days)Removal In Wastewater Treatment: Total removal: 3. 99 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 3. 13 percentTotal to Air: 0. 76 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 3. 62 1. 83e+003 1000 Water 21. 8 900 1000 Soil 74. 4 1. 8e+003 1000 Sediment 0. 196 8. 1e+003 0 Persistence Time: 954 hr
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