3-Methylenepentane
CCC(=C)CC
InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3
RYKZRKKEYSRDNF-UHFFFAOYSA-N
CSID:12430, http://www.chemspider.com/Chemical-Structure.12430.html (accessed 04:11, Apr 18, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 62.76 (Adapted Stein & Brown method) Melting Pt (deg C): -104.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 175 (Mean VP of Antoine & Grain methods) MP (exp database): -131.5 deg C BP (exp database): 64.7 deg C VP (exp database): 1.75E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 67.91 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-001 atm-m3/mole Group Method: 6.74E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.854E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: 1.238 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7075 Biowin2 (Non-Linear Model) : 0.8598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0132 (weeks ) Biowin4 (Primary Survey Model) : 3.7263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5738 Biowin6 (MITI Non-Linear Model): 0.7409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5819 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4155 BioHC Half-Life (days) : 2.6033 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.33E+004 Pa (175 mm Hg) Log Koa (Koawin est ): 1.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-010 Octanol/air (Koa) model: 2.3E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.64E-009 Mackay model : 1.03E-008 Octanol/air (Koa) model: 1.84E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.6026 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.395 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 7.46E-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 = 1.770 (BCF = 58.89) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 0.423 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9374 hours (56.24 min) Half-Life from Model Lake : 87.15 hours (3.631 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.41 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.87 percent Total to Air: 95.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.2 3.96 1000 Water 86.3 360 1000 Soil 5.3 720 1000 Sediment 2.15 3.24e+003 0 Persistence Time: 71.1 hr
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