Hexylene glycol diacetate C10H18O4 structure

C10H18O4 structure
Molecular Formula C10H18O4
Average mass 202.247 Da
Density 1.0±0.1 g/cm3
Boiling Point 250.0±13.0 °C at 760 mmHg
Flash Point 113.5±18.2 °C
Molar Refractivity 51.9±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 30.4±3.0 dyne/cm
Molar Volume 201.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 113.5±18.2 °C
Index of Refraction: 1.429
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.95
ACD/KOC (pH 5.5): 229.62
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.95
ACD/KOC (pH 7.4): 229.62
Polar Surface Area: 53 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 201.0±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) = 2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.462 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 580.6
 log Kow used: 2.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2866.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.72E-006 atm-m3/mole
 Group Method: 4.15E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.118E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (KowWin est)
 Log Kaw used: -4.153 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.333
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8157
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8205 (weeks )
 Biowin4 (Primary Survey Model) : 3.8604 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8663
 Biowin6 (MITI Non-Linear Model): 0.9172
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3078
 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): 56.1 Pa (0.421 mm Hg)
 Log Koa (Koawin est ): 6.333
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.34E-008 
 Octanol/air (Koa) model: 5.28E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-006 
 Mackay model : 4.28E-006 
 Octanol/air (Koa) model: 4.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.8171 E-12 cm3/molecule-sec
 Half-Life = 1.839 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.064 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 20.73
 Log Koc: 1.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.900E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.780 years 
 Kb Half-Life at pH 7: 27.802 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.982 (BCF = 9.597)
 log Kow used: 2.18 (estimated)

 Volatilization from Water:
 Henry LC: 4.15E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2008 hours (83.66 days)
 Half-Life from Model Lake : 2.202E+004 hours (917.6 days)

 Removal In Wastewater Treatment:
 Total removal: 2.47 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.35 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.13 44.1 1000 
 Water 27.1 360 1000 
 Soil 70.6 720 1000 
 Sediment 0.119 3.24e+003 0 
 Persistence Time: 495 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out