2,5-Diisopropylphenol C12H18O structure

C12H18O structure
Molecular Formula C12H18O
Average mass 178.271 Da
Density 0.9±0.1 g/cm3
Boiling Point 263.0±9.0 °C at 760 mmHg
Flash Point 119.9±7.2 °C
Molar Refractivity 56.5±0.3 cm3
Polarizability 22.4±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 188.0±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 119.9±7.2 °C
Index of Refraction: 1.513
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.62
ACD/KOC (pH 5.5): 2982.17
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.27
ACD/KOC (pH 7.4): 2980.07
Polar Surface Area: 20 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 188.0±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) = 4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 55.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00305 (Modified Grain method)
 Subcooled liquid VP: 0.00588 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 35.52
 log Kow used: 4.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 154.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.12E-006 atm-m3/mole
 Group Method: 3.46E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.014E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.42 (KowWin est)
 Log Kaw used: -4.062 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.482
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8878
 Biowin2 (Non-Linear Model) : 0.9269
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7119 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4932 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2528
 Biowin6 (MITI Non-Linear Model): 0.2369
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1495
 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): 0.784 Pa (0.00588 mm Hg)
 Log Koa (Koawin est ): 8.482
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.83E-006 
 Octanol/air (Koa) model: 7.45E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000138 
 Mackay model : 0.000306 
 Octanol/air (Koa) model: 0.00592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 99.8372 E-12 cm3/molecule-sec
 Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.286 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6673
 Log Koc: 3.824 

 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 = 2.707 (BCF = 509.4)
 log Kow used: 4.42 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 227.3 hours (9.471 days)
 Half-Life from Model Lake : 2592 hours (108 days)

 Removal In Wastewater Treatment:
 Total removal: 51.82 percent
 Total biodegradation: 0.49 percent
 Total sludge adsorption: 51.24 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.104 2.57 1000 
 Water 15.5 900 1000 
 Soil 74.8 1.8e+003 1000 
 Sediment 9.67 8.1e+003 0 
 Persistence Time: 1.16e+003 hr




 

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