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:
- Predicted Physico-chemical Properties
Predicted Melting Point:
- Miscellaneous
Appearance:
Stability:
Safety:
- 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) = 4. 01Log Kow (Exper. database match) = 4. 11Exper. Ref: Opperhuizen, A & Voors, PI (1987)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 245. 41 (Adapted Stein & Brown method)Melting Pt (deg C): 43. 58 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0193 (Modified Grain method)MP (exp database): 61. 5 deg CBP (exp database): 241 deg CSubcooled liquid VP: 0. 0422 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 11. 8log Kow used: 4. 11 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 10 mg/L (20 deg C)Exper. Ref: PIRBAZARI, M ET AL (1992)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 14. 329 mg/LWat Sol (Exper. database match) = 10. 00Exper. Ref: PIRBAZARI, M ET AL (1992)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 30E-004 atm-m3/moleGroup Method: 2. 68E-003 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 4. 551E-004 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 4. 11 (exp database)Log Kaw used: -2. 275 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 6. 385Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 2315Biowin2 (Non-Linear Model) : 0. 0220Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 0539 (months )Biowin4 (Primary Survey Model) : 3. 1237 (weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 3136Biowin6 (MITI Non-Linear Model): 0. 0657Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 4631Ready 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): 5. 63 Pa (0. 0422 mm Hg)Log Koa (Koawin est ): 6. 385Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5. 33E-007 Octanol/air (Koa) model: 5. 96E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 93E-005 Mackay model : 4. 27E-005 Octanol/air (Koa) model: 4. 77E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1. 4167 E-12 cm3/molecule-secHalf-Life = 7. 550 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 90. 597 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 1E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 521. 4Log Koc: 2. 717 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 = 2. 465 (BCF = 291. 5)log Kow used: 4. 11 (expkow database)Volatilization from Water: Henry LC: 0. 00268 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 1. 802 hoursHalf-Life from Model Lake : 141. 6 hours (5. 9 days)Removal In Wastewater Treatment: Total removal: 64. 61 percentTotal biodegradation: 0. 23 percentTotal sludge adsorption: 28. 28 percentTotal to Air: 36. 10 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 3. 79 181 1000 Water 7. 53 1. 44e+003 1000 Soil 85. 7 2. 88e+003 1000 Sediment 2. 95 1. 3e+004 0 Persistence Time: 1. 18e+003 hr
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