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1-Ethynylcyclopentene
C#CC1=CCCC1
InChI=1S/C7H8/c1-2-7-5-3-4-6-7/h1,5H,3-4,6H2
DKLBRQZIHLWMHU-UHFFFAOYSA-N
CSID:253366, http://www.chemspider.com/Chemical-Structure.253366.html (accessed 01:06, May 10, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 120.80 (Adapted Stein & Brown method) Melting Pt (deg C): -36.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 18.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 164.4 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 843.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.342E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: 0.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7037 Biowin2 (Non-Linear Model) : 0.8456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9955 (weeks ) Biowin4 (Primary Survey Model) : 3.7148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5034 Biowin6 (MITI Non-Linear Model): 0.6465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4025 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7494 BioHC Half-Life (days) : 5.6160 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.27E+003 Pa (17 mm Hg) Log Koa (Koawin est ): 2.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-009 Octanol/air (Koa) model: 1.19E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.78E-008 Mackay model : 1.06E-007 Octanol/air (Koa) model: 9.49E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2948 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.058 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs Fraction sorbed to airborne particulates (phi): 7.68E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.7 Log Koc: 2.448 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 = 1.407 (BCF = 25.52) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 0.0278 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9997 hours (59.98 min) Half-Life from Model Lake : 91.39 hours (3.808 days) Removal In Wastewater Treatment: Total removal: 91.60 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.72 percent Total to Air: 89.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.9 1.35 1000 Water 76.7 360 1000 Soil 20.6 720 1000 Sediment 0.8 3.24e+003 0 Persistence Time: 80.6 hr
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