2-Phenoxyethyl acetate C10H12O3 structure

C10H12O3 structure
Molecular Formula C10H12O3
Average mass 180.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 243.6±13.0 °C at 760 mmHg
Flash Point 95.3±14.4 °C
Molar Refractivity 48.6±0.3 cm3
Polarizability 19.3±0.5 10-24cm3
Surface Tension 36.1±3.0 dyne/cm
Molar Volume 166.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1335 (estimated with error: 89) NIST Spectra mainlib_373080
    • Retention Index (Normal Alkane):

      1344 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 6192445; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1427 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 6192445; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 243.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 95.3±14.4 °C
Index of Refraction: 1.496
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.71
ACD/KOC (pH 5.5): 238.43
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.71
ACD/KOC (pH 7.4): 238.43
Polar Surface Area: 36 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 166.4±3.0 cm3

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): 252.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.022 (Modified Grain method)
 Subcooled liquid VP: 0.023 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): 874.4
 log Kow used: 2.11 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1900 mg/L (35 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 461.45 mg/L
 Wat Sol (Exper. database match) = 1900.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-006 atm-m3/mole
 Group Method: 2.18E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.966E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: -4.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.494
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0959
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9050 (weeks )
 Biowin4 (Primary Survey Model) : 3.8987 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8553
 Biowin6 (MITI Non-Linear Model): 0.9290
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8994
 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): 3.07 Pa (0.023 mm Hg)
 Log Koa (Koawin est ): 6.494
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.78E-007 
 Octanol/air (Koa) model: 7.66E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.53E-005 
 Mackay model : 7.83E-005 
 Octanol/air (Koa) model: 6.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.3921 E-12 cm3/molecule-sec
 Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.223 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 103.5
 Log Koc: 2.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec
 Kb Half-Life at pH 8: 30.478 days 
 Kb Half-Life at pH 7: 304.777 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.921 (BCF = 8.343)
 log Kow used: 2.11 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 361.9 hours (15.08 days)
 Half-Life from Model Lake : 4061 hours (169.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.48 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.26 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.87 8.45 1000 
 Water 30.5 360 1000 
 Soil 68.5 720 1000 
 Sediment 0.122 3.24e+003 0 
 Persistence Time: 425 hr




 

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