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:
Experimental Flash Point:
Experimental Gravity:
- Predicted Physico-chemical Properties
Predicted Melting Point:
- Miscellaneous
Appearance:
Stability:
Toxicity:
Safety:
Therapeutical Effect:
Drug Status:
Compound Source:
- 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) = -1. 11Log Kow (Exper. database match) = -1. 41Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 144. 57 (Adapted Stein & Brown method)Melting Pt (deg C): -20. 05 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 00735 (Modified Grain method)MP (exp database): 109 deg CBP (exp database): 238 deg CSubcooled liquid VP: 0. 0491 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): 1e+006log Kow used: -1. 41 (expkow database)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1e+006 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 6. 24E-006 atm-m3/moleGroup Method: IncompleteHenrys LC [VP/WSol estimate using EPI values]: 9. 103E-010 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: -1. 41 (exp database)Log Kaw used: -3. 593 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 2. 183Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 7027Biowin2 (Non-Linear Model) : 0. 8419Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 9912 (weeks )Biowin4 (Primary Survey Model) : 3. 7119 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 4329Biowin6 (MITI Non-Linear Model): 0. 4619Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 6769Ready 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): 6. 55 Pa (0. 0491 mm Hg)Log Koa (Koawin est ): 2. 183Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4. 58E-007 Octanol/air (Koa) model: 3. 74E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 66E-005 Mackay model : 3. 67E-005 Octanol/air (Koa) model: 2. 99E-009 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2. 1216 E-12 cm3/molecule-secHalf-Life = 5. 041 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 60. 498 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 66E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 4. 926Log Koc: 0. 693 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: -1. 41 (expkow database)Volatilization from Water: Henry LC: 6. 24E-006 atm-m3/mole (estimated by Bond SAR Method)Half-Life from Model River: 92. 02 hours (3. 834 days)Half-Life from Model Lake : 1085 hours (45. 22 days)Removal In Wastewater Treatment: Total removal: 2. 19 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 75 percentTotal to Air: 0. 35 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 6. 54 121 1000 Water 45. 9 360 1000 Soil 47. 5 720 1000 Sediment 0. 084 3. 24e+003 0 Persistence Time: 354 hr
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