3,7-Dimethyl-6-octen-1-yl phenylacetate
CC(CCC=C(C)C)CCOC(=O)Cc1ccccc1
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3
CVJBFMVLVJZZMM-UHFFFAOYSA-N
CSID:8437, http://www.chemspider.com/Chemical-Structure.8437.html (accessed 05:51, Mar 29, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.33 (Adapted Stein & Brown method) Melting Pt (deg C): 62.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-005 (Modified Grain method) Subcooled liquid VP: 0.00017 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): 0.07646 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.584E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -2.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9738 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6801 (weeks-months) Biowin4 (Primary Survey Model) : 3.6172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3793 Biowin6 (MITI Non-Linear Model): 0.3167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2530 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): 0.0227 Pa (0.00017 mm Hg) Log Koa (Koawin est ): 8.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000132 Octanol/air (Koa) model: 5.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00476 Mackay model : 0.0105 Octanol/air (Koa) model: 0.00473 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6110 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00762 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.546E+004 Log Koc: 4.406 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec Kb Half-Life at pH 8: 46.664 days Kb Half-Life at pH 7: 1.278 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.127 (BCF = 1.339e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 0.000188 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.849 hours Half-Life from Model Lake : 213.6 hours (8.901 days) Removal In Wastewater Treatment: Total removal: 93.03 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.16 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0109 0.512 1000 Water 3.05 900 1000 Soil 34.9 1.8e+003 1000 Sediment 62.1 8.1e+003 0 Persistence Time: 2.48e+003 hr
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