7-Hydroxy-3,7-dimethyloctanal
CC(CCCC(C)(C)O)CC=O
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
WPFVBOQKRVRMJB-UHFFFAOYSA-N
CSID:7600, http://www.chemspider.com/Chemical-Structure.7600.html (accessed 23:47, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.19 (Adapted Stein & Brown method) Melting Pt (deg C): 23.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0058 (Mean VP of Antoine & Grain methods) BP (exp database): 241 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3042 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9444.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-008 atm-m3/mole Group Method: 1.41E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.322E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -6.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7662 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6287 (weeks-months) Biowin4 (Primary Survey Model) : 3.6424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8269 Biowin6 (MITI Non-Linear Model): 0.9146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3238 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): 0.736 Pa (0.00552 mm Hg) Log Koa (Koawin est ): 8.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-006 Octanol/air (Koa) model: 3.24E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000147 Mackay model : 0.000326 Octanol/air (Koa) model: 0.00258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4602 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.927 (BCF = 8.46) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.41E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.45E+004 hours (2271 days) Half-Life from Model Lake : 5.947E+005 hours (2.478E+004 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.0945 6.51 1000 Water 23.2 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.23e+003 hr
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