Contents
- Retention Index (Normal Alkane):
- 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 Freezing Point:
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) = 0. 50Log Kow (Exper. database match) = 0. 37Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): -36. 63 (Adapted Stein & Brown method)Melting Pt (deg C): -154. 04 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 1. 81E+004 (Mean VP of Antoine & Grain methods)MP (exp database): -80. 7 deg CBP (exp database): -84. 7 deg CVP (exp database): 4. 04E+04 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1. 476e+004log Kow used: 0. 37 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 1200 mg/L (20 deg C)Exper. Ref: YALKOWSKY, SH & DANNENFELSER, RM (1992)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 12559 mg/LWat Sol (Exper. database match) = 1200. 00Exper. Ref: YALKOWSKY, SH & DANNENFELSER, RM (1992)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 2. 40E-002 atm-m3/moleGroup Method: 2. 45E-002 atm-m3/moleExper Database: 2. 17E-02 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 1. 764E-003 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 0. 37 (exp database)Log Kaw used: -0. 052 (exp database)Log Koa (KOAWIN v1. 10 estimate): 0. 422Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 7351Biowin2 (Non-Linear Model) : 0. 9333Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 1416 (weeks )Biowin4 (Primary Survey Model) : 3. 8102 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 6347Biowin6 (MITI Non-Linear Model): 0. 8550Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 8361Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1. 01): LOG BioHC Half-Life (days) : 0. 4898BioHC Half-Life (days) : 3. 0886Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 5. 39E+006 Pa (4. 04E+004 mm Hg)Log Koa (Koawin est ): 0. 422Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5. 57E-013 Octanol/air (Koa) model: 6. 49E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 01E-011 Mackay model : 4. 46E-011 Octanol/air (Koa) model: 5. 19E-011 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0. 8150 E-12 cm3/molecule-secHalf-Life = 13. 124 Days (12-hr day; 1. 5E6 OH/cm3)Ozone Reaction: OVERALL Ozone Rate Constant = 0. 003000 E-17 cm3/molecule-secHalf-Life = 382. 000 Days (at 7E11 mol/cm3)Fraction sorbed to airborne particulates (phi): 3. 23E-011 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 14. 3Log Koc: 1. 155 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. 37 (expkow database)Volatilization from Water: Henry LC: 0. 0217 atm-m3/mole (Henry experimental database)Half-Life from Model River: 0. 5345 hours (32. 07 min)Half-Life from Model Lake : 48. 62 hours (2. 026 days)Removal In Wastewater Treatment: Total removal: 89. 42 percentTotal biodegradation: 0. 03 percentTotal sludge adsorption: 0. 41 percentTotal to Air: 88. 98 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 50. 9 298 1000 Water 47. 6 360 1000 Soil 1. 44 720 1000 Sediment 0. 089 3. 24e+003 0 Persistence Time: 130 hr
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