1-Hydroxy-2-propanyl acetate C5H10O3 structure

C5H10O3 structure
Molecular Formula C5H10O3
Average mass 118.131 Da
Density 1.1±0.1 g/cm3
Boiling Point 191.0±13.0 °C at 760 mmHg
Flash Point 77.5±12.6 °C
Molar Refractivity 28.5±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 33.2±3.0 dyne/cm
Molar Volume 112.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      864 (estimated with error: 89) NIST Spectra mainlib_109527
    • Retention Index (Normal Alkane):

      1620.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 6214013; Active phase: HP-Wax; Data type: Normal alkane RI; Authors: Gallet, G.; Erlandsson, B.; Albertsson, A.-C.; Karlsson, S., Thermal oxidation of poly(ethylene oxide-propylene oxide-ethylene oxide) triblock copolymer: focus on low molecular weight degradation products, Polym. Degrad. Stab., 77, 2002, 55-66.) NIST Spectra nist ri
      1621 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; End time: 20 min; Start time: 5 min; CAS no: 6214013; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 50, 2002, 2010-2015.) 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: 191.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.7±6.0 kJ/mol
Flash Point: 77.5±12.6 °C
Index of Refraction: 1.420
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.26
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.26
Polar Surface Area: 47 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 112.4±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) = -0.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 173.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.363 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.728e+005
log Kow used: -0.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.173e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.13E-008 atm-m3/mole
Group Method: 4.25E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.193E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.18 (KowWin est)
Log Kaw used: -6.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0242
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2383 (weeks )
Biowin4 (Primary Survey Model) : 4.0357 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8651
Biowin6 (MITI Non-Linear Model): 0.9495
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8417
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): 43.1 Pa (0.323 mm Hg)
Log Koa (Koawin est ): 6.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.97E-008 
Octanol/air (Koa) model: 3.51E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.52E-006 
Mackay model : 5.57E-006 
Octanol/air (Koa) model: 2.81E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.1882 E-12 cm3/molecule-sec
Half-Life = 1.306 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.675 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.04E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days 
Kb Half-Life at pH 7: 2.418 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -0.18 (estimated)
Volatilization from Water:
Henry LC: 4.25E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.497E+005 hours (6239 days)
Half-Life from Model Lake : 1.634E+006 hours (6.806E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.097 31.3 1000 
Water 38.9 360 1000 
Soil 60.9 720 1000 
Sediment 0.0716 3.24e+003 0 
Persistence Time: 570 hr

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