Hydroxymethyl butyrate C5H10O3 structure

C5H10O3 structure
Molecular Formula C5H10O3
Average mass 118.131 Da
Density 1.1±0.1 g/cm3
Boiling Point 168.3±23.0 °C at 760 mmHg
Flash Point 63.1±15.4 °C
Molar Refractivity 28.5±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 35.0±3.0 dyne/cm
Molar Volume 112.1±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 168.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.1±6.0 kJ/mol
Flash Point: 63.1±15.4 °C
Index of Refraction: 1.423
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.33
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.33
Polar Surface Area: 47 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 112.1±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) = -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 185.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.174 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.091e+005
 log Kow used: -0.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.6834e+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: 6.89E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.611E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.11 (KowWin est)
 Log Kaw used: -6.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.225
 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) : 1.0142
 Biowin6 (MITI Non-Linear Model): 0.9796
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1391
 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): 20.7 Pa (0.155 mm Hg)
 Log Koa (Koawin est ): 6.225
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.45E-007 
 Octanol/air (Koa) model: 4.12E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.24E-006 
 Mackay model : 1.16E-005 
 Octanol/air (Koa) model: 3.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.0426 E-12 cm3/molecule-sec
 Half-Life = 1.519 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.225 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.43E-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 : 1.732E+000 L/mol-sec
 Kb Half-Life at pH 8: 4.632 days 
 Kb Half-Life at pH 7: 46.321 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.11 (estimated)

 Volatilization from Water:
 Henry LC: 6.89E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 924.7 hours (38.53 days)
 Half-Life from Model Lake : 1.018E+004 hours (424.1 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 2.93 36.5 1000 
 Water 45.5 360 1000 
 Soil 51.4 720 1000 
 Sediment 0.0839 3.24e+003 0 
 Persistence Time: 373 hr




 

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