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(4-Isopropyl-1,4-cyclohexadien-1-yl)methanol
CC(C)C1=CCC(=CC1)CO
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6,8,11H,4-5,7H2,1-2H3
IRZQJXCCKXGQFV-UHFFFAOYSA-N
CSID:453547, http://www.chemspider.com/Chemical-Structure.453547.html (accessed 03:16, Apr 24, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.63 (Adapted Stein & Brown method) Melting Pt (deg C): 20.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00522 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 376.4 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1602.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.778E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -3.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8338 Biowin2 (Non-Linear Model) : 0.8770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0227 (weeks ) Biowin4 (Primary Survey Model) : 3.7575 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4718 Biowin6 (MITI Non-Linear Model): 0.5084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2828 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): 0.665 Pa (0.00499 mm Hg) Log Koa (Koawin est ): 6.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51E-006 Octanol/air (Koa) model: 6.98E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000163 Mackay model : 0.000361 Octanol/air (Koa) model: 5.59E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.3516 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.708 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.35 Log Koc: 1.888 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 = 1.829 (BCF = 67.42) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 1.64E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 45.31 hours (1.888 days) Half-Life from Model Lake : 597.7 hours (24.91 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.72 percent Total to Air: 0.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0292 0.261 1000 Water 24.2 360 1000 Soil 75.1 720 1000 Sediment 0.691 3.24e+003 0 Persistence Time: 452 hr
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