Allyl (3-methylbutoxy)acetate C10H18O3 structure

C10H18O3 structure
Molecular Formula C10H18O3
Average mass 186.248 Da
Density 0.9±0.1 g/cm3
Boiling Point 239.5±15.0 °C at 760 mmHg
Flash Point 81.1±11.9 °C
Molar Refractivity 51.6±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 28.8±3.0 dyne/cm
Molar Volume 198.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 239.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 81.1±11.9 °C
Index of Refraction: 1.432
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.10
ACD/KOC (pH 5.5): 597.61
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.10
ACD/KOC (pH 7.4): 597.61
Polar Surface Area: 36 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 198.9±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) = 2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.148 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 510.7
 log Kow used: 2.34 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1610.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.93E-005 atm-m3/mole
 Group Method: 2.18E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.102E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.34 (KowWin est)
 Log Kaw used: -2.615 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.955
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4857
 Biowin2 (Non-Linear Model) : 0.7338
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9191 (weeks )
 Biowin4 (Primary Survey Model) : 3.7982 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6696
 Biowin6 (MITI Non-Linear Model): 0.7739
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3091
 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): 18.3 Pa (0.137 mm Hg)
 Log Koa (Koawin est ): 4.955
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.64E-007 
 Octanol/air (Koa) model: 2.21E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.93E-006 
 Mackay model : 1.31E-005 
 Octanol/air (Koa) model: 1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 43.3100 E-12 cm3/molecule-sec
 Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.964 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.27
 Log Koc: 1.328 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.653E+000 L/mol-sec
 Kb Half-Life at pH 8: 2.196 days 
 Kb Half-Life at pH 7: 21.957 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.105 (BCF = 12.74)
 log Kow used: 2.34 (estimated)

 Volatilization from Water:
 Henry LC: 5.93E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 14.87 hours
 Half-Life from Model Lake : 276.6 hours (11.53 days)

 Removal In Wastewater Treatment:
 Total removal: 5.68 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.56 percent
 Total to Air: 3.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.679 4.71 1000 
 Water 27.2 360 1000 
 Soil 72 720 1000 
 Sediment 0.148 3.24e+003 0 
 Persistence Time: 391 hr




 

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