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allene
[C]=C=[C]
InChI=1S/C3/c1-3-2
NVLRFXKSQQPKAD-UHFFFAOYSA-N
Date of deprecation: 23:25, Dec 12, 2013 Reason for deprecation: Deprecate record: bad valence - obvious name-to-structure error
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): -29.67 (Adapted Stein & Brown method) Melting Pt (deg C): -147.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1113 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2602.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-002 atm-m3/mole Group Method: 4.15E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.600E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: 0.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7285 Biowin2 (Non-Linear Model) : 0.9198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1106 (weeks ) Biowin4 (Primary Survey Model) : 3.7899 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6301 Biowin6 (MITI Non-Linear Model): 0.8235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3949 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4499 BioHC Half-Life (days) : 2.8179 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.37E+005 Pa (4.03E+003 mm Hg) Log Koa (Koawin est ): 1.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E-012 Octanol/air (Koa) model: 5.86E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.02E-010 Mackay model : 4.47E-010 Octanol/air (Koa) model: 4.69E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0400 E-12 cm3/molecule-sec Half-Life = 0.628 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 3.24E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.3 Log 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 = 0.674 (BCF = 4.719) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 0.415 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 0.6468 hours (38.81 min) Half-Life from Model Lake : 60.13 hours (2.506 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.38 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.40 percent Total to Air: 98.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 16.8 12.6 1000 Water 81.8 360 1000 Soil 1.12 720 1000 Sediment 0.234 3.24e+003 0 Persistence Time: 75.1 hr
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