3-Methyl-1-butene
CC(C)C=C
InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3
YHQXBTXEYZIYOV-UHFFFAOYSA-N
CSID:10765, http://www.chemspider.com/Chemical-Structure.10765.html (accessed 18:24, Dec 3, 2023)
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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 28.20 (Adapted Stein & Brown method) Melting Pt (deg C): -120.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 902 (Mean VP of Antoine & Grain methods) MP (exp database): -168.5 deg C BP (exp database): 20.1 deg C VP (exp database): 9.03E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 242.7 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 130 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.11 mg/L Wat Sol (Exper. database match) = 130.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-001 atm-m3/mole Group Method: Incomplete Exper Database: 5.40E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.890E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: 1.344 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7142 Biowin2 (Non-Linear Model) : 0.8821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0442 (weeks ) Biowin4 (Primary Survey Model) : 3.7465 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4722 Biowin6 (MITI Non-Linear Model): 0.6284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2905 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5671 BioHC Half-Life (days) : 3.6904 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.2E+005 Pa (903 mm Hg) Log Koa (Koawin est ): 1.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E-011 Octanol/air (Koa) model: 4.33E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9E-010 Mackay model : 1.99E-009 Octanol/air (Koa) model: 3.46E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5746 E-12 cm3/molecule-sec Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.492 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): 1.45E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.292 (BCF = 19.59) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 0.54 atm-m3/mole (Henry experimental database) Half-Life from Model River: 0.8555 hours (51.33 min) Half-Life from Model Lake : 79.56 hours (3.315 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.53 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.16 percent Total to Air: 98.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.76 6.31 1000 Water 87.7 360 1000 Soil 1.84 720 1000 Sediment 0.708 3.24e+003 0 Persistence Time: 70.1 hr
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