Try beta.chemspider
1,2-Phenylene diacetate
CC(=O)Oc1ccccc1OC(=O)C
InChI=1S/C10H10O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3-6H,1-2H3
FBSAITBEAPNWJG-UHFFFAOYSA-N
CSID:11969, http://www.chemspider.com/Chemical-Structure.11969.html (accessed 02:39, Jul 2, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.83 (Adapted Stein & Brown method) Melting Pt (deg C): -22.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0121 (Modified Grain method) MP (exp database): 64.5 deg C Subcooled liquid VP: 0.0282 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): 1192 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4197.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.594E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -4.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0035 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0505 (weeks ) Biowin4 (Primary Survey Model) : 4.0255 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8556 Biowin6 (MITI Non-Linear Model): 0.9114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6389 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): 3.76 Pa (0.0282 mm Hg) Log Koa (Koawin est ): 6.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-007 Octanol/air (Koa) model: 5.7E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.88E-005 Mackay model : 6.38E-005 Octanol/air (Koa) model: 4.56E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5614 E-12 cm3/molecule-sec Half-Life = 6.850 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 82.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.43 Log Koc: 1.511 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.612E+000 L/mol-sec Kb Half-Life at pH 8: 3.072 days Kb Half-Life at pH 7: 30.715 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.737 (BCF = 5.461) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 7.8E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1047 hours (43.64 days) Half-Life from Model Lake : 1.154E+004 hours (481 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.03 164 1000 Water 30.3 360 1000 Soil 65.6 720 1000 Sediment 0.0939 3.24e+003 0 Persistence Time: 478 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight