1-Ethyl-3,5-diisopropylbenzene C14H22 structure

C14H22 structure
Molecular Formula C14H22
Average mass 190.324 Da
Density 0.9±0.1 g/cm3
Boiling Point 237.2±20.0 °C at 760 mmHg
Flash Point 90.2±7.3 °C
Molar Refractivity 64.2±0.3 cm3
Polarizability 25.4±0.5 10-24cm3
Surface Tension 28.5±3.0 dyne/cm
Molar Volume 222.4±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 237.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.5±0.8 kJ/mol
Flash Point: 90.2±7.3 °C
Index of Refraction: 1.489
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5744.98
ACD/KOC (pH 5.5): 17080.12
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5744.98
ACD/KOC (pH 7.4): 17080.12
Polar Surface Area: 0 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 222.4±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) = 5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 244.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0374 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.4114
 log Kow used: 5.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.50218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.99E-002 atm-m3/mole
 Group Method: 4.66E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.277E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.94 (KowWin est)
 Log Kaw used: 0.087 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.853
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8209
 Biowin2 (Non-Linear Model) : 0.8847
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5540 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3675 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0974
 Biowin6 (MITI Non-Linear Model): 0.1080
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1326
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4350
 BioHC Half-Life (days) : 27.2274

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.81 Pa (0.0361 mm Hg)
 Log Koa (Koawin est ): 5.853
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.23E-007 
 Octanol/air (Koa) model: 1.75E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.25E-005 
 Mackay model : 4.99E-005 
 Octanol/air (Koa) model: 1.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.9213 E-12 cm3/molecule-sec
 Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.899 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.62E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.263E+004
 Log Koc: 4.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.876 (BCF = 7523)
 log Kow used: 5.94 (estimated)

 Volatilization from Water:
 Henry LC: 0.0466 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.425 hours
 Half-Life from Model Lake : 131.2 hours (5.468 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.82 percent
 Total biodegradation: 0.48 percent
 Total sludge adsorption: 75.15 percent
 Total to Air: 20.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.254 7.8 1000 
 Water 3.81 900 1000 
 Soil 44.6 1.8e+003 1000 
 Sediment 51.4 8.1e+003 0 
 Persistence Time: 1.84e+003 hr




 

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