1,1-Cyclododecanediyl dihydroperoxide
C1CCCCCC(CCCCC1)(OO)OO
InChI=1S/C12H24O4/c13-15-12(16-14)10-8-6-4-2-1-3-5-7-9-11-12/h13-14H,1-11H2
XLMGDZPUOZAWDY-UHFFFAOYSA-N
CSID:8390029, http://www.chemspider.com/Chemical-Structure.8390029.html (accessed 19:36, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.06 (Adapted Stein & Brown method) Melting Pt (deg C): 109.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-005 (Modified Grain method) Subcooled liquid VP: 0.000193 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): 7.605 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.138E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -6.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4530 Biowin2 (Non-Linear Model) : 0.1178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4736 (weeks-months) Biowin4 (Primary Survey Model) : 3.3591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3056 Biowin6 (MITI Non-Linear Model): 0.2350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8183 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): 0.0257 Pa (0.000193 mm Hg) Log Koa (Koawin est ): 10.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 0.0151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00419 Mackay model : 0.00924 Octanol/air (Koa) model: 0.548 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5435 E-12 cm3/molecule-sec Half-Life = 0.454 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.452 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.109E+004 Log Koc: 4.786 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 = 2.537 (BCF = 344) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 6.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.419E+005 hours (5912 days) Half-Life from Model Lake : 1.548E+006 hours (6.449E+004 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.04 10.9 1000 Water 11.2 900 1000 Soil 84.5 1.8e+003 1000 Sediment 4.22 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight