4,4-Dimethyl-1-pentyne
CC(C)(C)CC#C
InChI=1S/C7H12/c1-5-6-7(2,3)4/h1H,6H2,2-4H3
KHBYKPSFBHWBJQ-UHFFFAOYSA-N
CSID:452556, http://www.chemspider.com/Chemical-Structure.452556.html (accessed 15:14, Apr 20, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 80.30 (Adapted Stein & Brown method) Melting Pt (deg C): -60.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 95.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 117.1 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 387.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-002 atm-m3/mole Group Method: 7.39E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.031E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: 0.310 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5178 Biowin2 (Non-Linear Model) : 0.4800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7745 (weeks ) Biowin4 (Primary Survey Model) : 3.5555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5443 Biowin6 (MITI Non-Linear Model): 0.6539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2891 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9400 BioHC Half-Life (days) : 8.7103 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.23E+004 Pa (92.5 mm Hg) Log Koa (Koawin est ): 2.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E-010 Octanol/air (Koa) model: 9.55E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.79E-009 Mackay model : 1.95E-008 Octanol/air (Koa) model: 7.64E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6507 E-12 cm3/molecule-sec Half-Life = 1.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.837 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.41E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.2 Log Koc: 2.251 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 = 1.530 (BCF = 33.9) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 0.0739 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.008 hours Half-Life from Model Lake : 93.23 hours (3.885 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.66 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.16 percent Total to Air: 94.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 25.2 29.6 1000 Water 64.1 360 1000 Soil 9.78 720 1000 Sediment 0.891 3.24e+003 0 Persistence Time: 96.1 hr
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