4-Isopropylidene-1-methylcyclohexanol
CC(=C1CCC(CC1)(C)O)C
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3
NNRLDGQZIVUQTE-UHFFFAOYSA-N
CSID:10983, http://www.chemspider.com/Chemical-Structure.10983.html (accessed 13:26, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.87 (Adapted Stein & Brown method) Melting Pt (deg C): 16.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0219 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 260.1 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-005 atm-m3/mole Group Method: 2.74E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.709E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -3.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4902 Biowin2 (Non-Linear Model) : 0.2880 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months) Biowin4 (Primary Survey Model) : 3.4717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4010 Biowin6 (MITI Non-Linear Model): 0.3719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2169 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): 2.68 Pa (0.0201 mm Hg) Log Koa (Koawin est ): 6.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-006 Octanol/air (Koa) model: 9.31E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.04E-005 Mackay model : 8.95E-005 Octanol/air (Koa) model: 7.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.9575 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.052 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 58.75 Log Koc: 1.769 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 = 1.965 (BCF = 92.33) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 2.74E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 266.7 hours (11.11 days) Half-Life from Model Lake : 3013 hours (125.5 days) Removal In Wastewater Treatment: Total removal: 12.28 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.97 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00969 0.207 1000 Water 18.1 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.19 8.1e+003 0 Persistence Time: 1.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight