- 2 of 2 defined stereocentres
(1S,4S)-4-Isopropenyl-1-methyl-2-cyclohexen-1-yl hydroperoxide
CC(=C)[C@H]1CC[C@](C=C1)(C)OO
InChI=1S/C10H16O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m1/s1
LCOVCELWSKTKHX-NXEZZACHSA-N
CSID:8505165, http://www.chemspider.com/Chemical-Structure.8505165.html (accessed 08:19, Nov 29, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.14 (Adapted Stein & Brown method) Melting Pt (deg C): 36.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0445 (Modified Grain method) Subcooled liquid VP: 0.0568 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): 77.65 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.269E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -2.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4835 Biowin2 (Non-Linear Model) : 0.2491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6153 (weeks-months) Biowin4 (Primary Survey Model) : 3.4516 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3567 Biowin6 (MITI Non-Linear Model): 0.1922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1520 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): 7.57 Pa (0.0568 mm Hg) Log Koa (Koawin est ): 6.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.96E-007 Octanol/air (Koa) model: 5.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.43E-005 Mackay model : 3.17E-005 Octanol/air (Koa) model: 4.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.3156 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 2.3E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3858 Log Koc: 3.586 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 = 1.921 (BCF = 83.38) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 2.98E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 26.81 hours (1.117 days) Half-Life from Model Lake : 401.2 hours (16.72 days) Removal In Wastewater Treatment: Total removal: 12.31 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.70 percent Total to Air: 1.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0988 1.85 1000 Water 16.6 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.949 8.1e+003 0 Persistence Time: 1.01e+003 hr
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