Ethyl ethoxy(hydroxy)acetate C6H12O4 structure

C6H12O4 structure
Molecular Formula C6H12O4
Average mass 148.157 Da
Density 1.1±0.1 g/cm3
Boiling Point 174.9±20.0 °C at 760 mmHg
Flash Point 61.1±15.3 °C
Molar Refractivity 34.9±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 35.1±3.0 dyne/cm
Molar Volume 135.3±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 174.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.9±6.0 kJ/mol
Flash Point: 61.1±15.3 °C
Index of Refraction: 1.429
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 52.15
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 52.14
Polar Surface Area: 56 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 135.3±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) = -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 207.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 1.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0456 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.99E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.890E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.95 (KowWin est)
 Log Kaw used: -3.787 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.837
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6626
 Biowin2 (Non-Linear Model) : 0.9354
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1633 (weeks )
 Biowin4 (Primary Survey Model) : 3.9826 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8267
 Biowin6 (MITI Non-Linear Model): 0.9160
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6104
 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): 5.49 Pa (0.0412 mm Hg)
 Log Koa (Koawin est ): 2.837
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.46E-007 
 Octanol/air (Koa) model: 1.69E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.97E-005 
 Mackay model : 4.37E-005 
 Octanol/air (Koa) model: 1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.8150 E-12 cm3/molecule-sec
 Half-Life = 0.514 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.166 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.17E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.196E-001 L/mol-sec
 Kb Half-Life at pH 8: 67.063 days 
 Kb Half-Life at pH 7: 1.836 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.95 (estimated)

 Volatilization from Water:
 Henry LC: 3.99E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 179.9 hours (7.494 days)
 Half-Life from Model Lake : 2064 hours (86 days)

 Removal In Wastewater Treatment:
 Total removal: 2.07 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.67 12.3 1000 
 Water 48 360 1000 
 Soil 50.2 720 1000 
 Sediment 0.0879 3.24e+003 0 
 Persistence Time: 334 hr




 

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