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:
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

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
No Hidden
Knowledge base
Become a Member
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page