- Double-bond stereo
(4Z)-2,2,7,7-Tetramethyl-4-octene
CC(C)(C)C/C=C\CC(C)(C)C
InChI=1S/C12H24/c1-11(2,3)9-7-8-10-12(4,5)6/h7-8H,9-10H2,1-6H3/b8-7-
VUVGYCAGSXOGCC-FPLPWBNLSA-N
CSID:4575974, http://www.chemspider.com/Chemical-Structure.4575974.html (accessed 08:07, Dec 11, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 171.20 (Adapted Stein & Brown method) Melting Pt (deg C): -31.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2036 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E+000 atm-m3/mole Group Method: 5.11E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.154E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: 1.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2996 Biowin2 (Non-Linear Model) : 0.0558 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months) Biowin4 (Primary Survey Model) : 3.2980 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4603 Biowin6 (MITI Non-Linear Model): 0.3768 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4049 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3770 BioHC Half-Life (days) : 23.8249 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 241 Pa (1.81 mm Hg) Log Koa (Koawin est ): 3.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-008 Octanol/air (Koa) model: 1.63E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.49E-007 Mackay model : 9.94E-007 Octanol/air (Koa) model: 1.31E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.7013 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.3013 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 7.22E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2467 Log Koc: 3.392 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 = 3.764 (BCF = 5808) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 2.32 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.324 hours Half-Life from Model Lake : 123.2 hours (5.135 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.86 percent Total biodegradation: 0.18 percent Total sludge adsorption: 58.10 percent Total to Air: 41.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.142 1.42 1000 Water 6.97 900 1000 Soil 17.1 1.8e+003 1000 Sediment 75.8 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight