- Double-bond stereo
(3Z)-3-Hexen-1-yl benzoate
CC/C=C\CCOC(=O)c1ccccc1
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
BCOXBEHFBZOJJZ-ARJAWSKDSA-N
CSID:4519192, http://www.chemspider.com/Chemical-Structure.4519192.html (accessed 19:07, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.86 (Adapted Stein & Brown method) Melting Pt (deg C): 41.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00238 (Modified Grain method) Subcooled liquid VP: 0.00334 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): 13.95 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-004 atm-m3/mole Group Method: 2.56E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.586E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -2.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0610 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2083 (weeks ) Biowin4 (Primary Survey Model) : 4.0559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6503 Biowin6 (MITI Non-Linear Model): 0.7389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2826 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.445 Pa (0.00334 mm Hg) Log Koa (Koawin est ): 6.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E-006 Octanol/air (Koa) model: 5.6E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000243 Mackay model : 0.000539 Octanol/air (Koa) model: 4.48E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.1185 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.7185 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.868 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1655 Log Koc: 3.219 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.941E-002 L/mol-sec Kb Half-Life at pH 8: 272.761 days Kb Half-Life at pH 7: 7.468 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.433 (BCF = 271) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 34.15 hours (1.423 days) Half-Life from Model Lake : 492.3 hours (20.51 days) Removal In Wastewater Treatment: Total removal: 34.11 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.84 percent Total to Air: 0.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.153 1.41 1000 Water 22.5 360 1000 Soil 74.1 720 1000 Sediment 3.33 3.24e+003 0 Persistence Time: 466 hr
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