- Double-bond stereo
(1E)-2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-buten-1-yl formate
CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C
InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+
MJURCEOLOMHLAX-ZRDIBKRKSA-N
CSID:4444143, http://www.chemspider.com/Chemical-Structure.4444143.html (accessed 01:08, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.57 (Adapted Stein & Brown method) Melting Pt (deg C): 70.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000863 (Modified Grain method) Subcooled liquid VP: 0.00234 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3627 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.400E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: 0.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6253 Biowin2 (Non-Linear Model) : 0.8817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months) Biowin4 (Primary Survey Model) : 3.5823 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5862 Biowin6 (MITI Non-Linear Model): 0.5553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0262 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.312 Pa (0.00234 mm Hg) Log Koa (Koawin est ): 5.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E-006 Octanol/air (Koa) model: 8.95E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000347 Mackay model : 0.000769 Octanol/air (Koa) model: 7.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.7791 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 96.118752 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 Min Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1760 Log Koc: 3.246 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.652E+001 L/mol-sec Kb Half-Life at pH 8: 11.654 hours Kb Half-Life at pH 7: 4.856 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.708 (BCF = 5110) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 0.036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594 hours Half-Life from Model Lake : 146.3 hours (6.096 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.60 percent Total biodegradation: 0.44 percent Total sludge adsorption: 72.42 percent Total to Air: 22.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0104 0.233 1000 Water 4.57 900 1000 Soil 51.1 1.8e+003 1000 Sediment 44.3 8.1e+003 0 Persistence Time: 1.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight