(±)-Terpinyl acetate C12H20O2 structure

C12H20O2 structure
Molecular Formula C12H20O2
Average mass 196.286 Da
Density 1.0±0.1 g/cm3
Boiling Point 239.9±9.0 °C at 760 mmHg
Flash Point 83.0±17.1 °C
Molar Refractivity 56.6±0.3 cm3
Polarizability 22.4±0.5 10-24cm3
Surface Tension 31.9±3.0 dyne/cm
Molar Volume 204.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 83.0±17.1 °C
Index of Refraction: 1.467
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.84
ACD/KOC (pH 5.5): 3180.51
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.84
ACD/KOC (pH 7.4): 3180.51
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 204.0±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) = 4.34
 Log Kow (Exper. database match) = 3.96
 Exper. Ref: Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 238.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0497 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 18.97
 log Kow used: 3.96 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 101.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.03E-003 atm-m3/mole
 Group Method: 1.02E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.767E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.96 (exp database)
 Log Kaw used: -1.376 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.336
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6443
 Biowin2 (Non-Linear Model) : 0.9294
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6190
 Biowin6 (MITI Non-Linear Model): 0.5964
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0387
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.33 Pa (0.0475 mm Hg)
 Log Koa (Koawin est ): 5.336
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.74E-007 
 Octanol/air (Koa) model: 5.32E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.71E-005 
 Mackay model : 3.79E-005 
 Octanol/air (Koa) model: 4.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 94.7335 E-12 cm3/molecule-sec
 Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.355 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.75E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 531.9
 Log Koc: 2.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.022E-002 L/mol-sec
 Kb Half-Life at pH 8: 2.148 years 
 Kb Half-Life at pH 7: 21.483 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.349 (BCF = 223.5)
 log Kow used: 3.96 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.472 hours
 Half-Life from Model Lake : 220.8 hours (9.2 days)

 Removal In Wastewater Treatment:
 Total removal: 31.28 percent
 Total biodegradation: 0.30 percent
 Total sludge adsorption: 27.42 percent
 Total to Air: 3.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0319 0.517 1000 
 Water 13.2 900 1000 
 Soil 84 1.8e+003 1000 
 Sediment 2.83 8.1e+003 0 
 Persistence Time: 1.01e+003 hr




 

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