3-Methylene-1-penten-4-yne
C=CC(=C)C#C
InChI=1S/C6H6/c1-4-6(3)5-2/h1,5H,2-3H2
MDCQHVMMIFCHAK-UHFFFAOYSA-N
CSID:10294507, http://www.chemspider.com/Chemical-Structure.10294507.html (accessed 14:08, Mar 28, 2024)
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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 69.74 (Adapted Stein & Brown method) Melting Pt (deg C): -79.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 144 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 415.9 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 774.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.558E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -0.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7104 Biowin2 (Non-Linear Model) : 0.8698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0265 (weeks ) Biowin4 (Primary Survey Model) : 3.7350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5107 Biowin6 (MITI Non-Linear Model): 0.6018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4685 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4566 BioHC Half-Life (days) : 2.8613 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.88E+004 Pa (141 mm Hg) Log Koa (Koawin est ): 2.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-010 Octanol/air (Koa) model: 4.91E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.76E-009 Mackay model : 1.28E-008 Octanol/air (Koa) model: 3.93E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.4500 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.813000 E-17 cm3/molecule-sec Half-Life = 1.410 Days (at 7E11 mol/cm3) Half-Life = 33.830 Hrs Fraction sorbed to airborne particulates (phi): 9.26E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.8 Log Koc: 2.117 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 = 1.071 (BCF = 11.77) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 0.0244 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9231 hours (55.38 min) Half-Life from Model Lake : 84.18 hours (3.507 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.89 percent Total to Air: 89.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.71 1.71 1000 Water 85.7 360 1000 Soil 11.1 720 1000 Sediment 0.441 3.24e+003 0 Persistence Time: 72.2 hr
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