Try beta.chemspider
1,1'-Methylenedicyclohexane
C1CCC(CC1)CC2CCCCC2
InChI=1S/C13H24/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h12-13H,1-11H2
XXKOQQBKBHUATC-UHFFFAOYSA-N
CSID:69108, http://www.chemspider.com/Chemical-Structure.69108.html (accessed 00:34, Apr 27, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.24 (Adapted Stein & Brown method) Melting Pt (deg C): 2.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0688 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0597 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-001 atm-m3/mole Group Method: 3.62E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.735E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: 1.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6617 Biowin2 (Non-Linear Model) : 0.6101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8007 (weeks ) Biowin4 (Primary Survey Model) : 3.5876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4472 Biowin6 (MITI Non-Linear Model): 0.4639 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2592 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4983 BioHC Half-Life (days) : 31.4985 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.83 Pa (0.0662 mm Hg) Log Koa (Koawin est ): 4.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E-007 Octanol/air (Koa) model: 1.64E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.23E-005 Mackay model : 2.72E-005 Octanol/air (Koa) model: 1.32E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7637 E-12 cm3/molecule-sec Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.97E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.129E+004 Log Koc: 4.053 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 = 4.193 (BCF = 1.558e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 0.817 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.371 hours Half-Life from Model Lake : 127.6 hours (5.315 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.11 percent Total biodegradation: 0.25 percent Total sludge adsorption: 63.58 percent Total to Air: 35.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.656 11.3 1000 Water 5.61 360 1000 Soil 32.6 720 1000 Sediment 61.1 3.24e+003 0 Persistence Time: 918 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight