4-Methyl-1,3-pentadiene
CC(=CC=C)C
InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3
CJSBUWDGPXGFGA-UHFFFAOYSA-N
CSID:12967, http://www.chemspider.com/Chemical-Structure.12967.html (accessed 07:01, Apr 19, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 70.54 (Adapted Stein & Brown method) Melting Pt (deg C): -104.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 111 (Mean VP of Antoine & Grain methods) BP (exp database): 76.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 104.6 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 888.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-001 atm-m3/mole Group Method: 1.02E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.147E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: 0.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.8632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0176 (weeks ) Biowin4 (Primary Survey Model) : 3.7292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4933 Biowin6 (MITI Non-Linear Model): 0.5762 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3828 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2694 BioHC Half-Life (days) : 1.8597 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.44E+004 Pa (108 mm Hg) Log Koa (Koawin est ): 2.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-010 Octanol/air (Koa) model: 3.07E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-009 Mackay model : 1.67E-008 Octanol/air (Koa) model: 2.46E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.2720 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.902 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.21E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 1.604 (BCF = 40.22) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 0.102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 0.9301 hours (55.81 min) Half-Life from Model Lake : 86.15 hours (3.589 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.56 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.54 percent Total to Air: 95.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.969 0.597 1000 Water 85.9 360 1000 Soil 11.7 720 1000 Sediment 1.41 3.24e+003 0 Persistence Time: 71.6 hr
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