UNII:596C064IG4 C8H12O2 structure

C8H12O2 structure
Molecular Formula C8H12O2
Average mass 140.180 Da
Density 1.2±0.1 g/cm3
Boiling Point 227.0±0.0 °C at 760 mmHg
Flash Point 86.4±12.3 °C
Molar Refractivity 36.2±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 50.5±3.0 dyne/cm
Molar Volume 114.2±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 227.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 86.4±12.3 °C
Index of Refraction: 1.547
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.63
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.63
Polar Surface Area: 25 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 114.2±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) = 1.13
 Log Kow (Exper. database match) = 0.44
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 182.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.14 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-55 deg C
 BP (exp database): 227 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.519e+004
 log Kow used: 0.44 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 32187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.13E-006 atm-m3/mole
 Group Method: 3.22E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.338E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.44 (exp database)
 Log Kaw used: -4.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.775
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0139
 Biowin2 (Non-Linear Model) : 0.0029
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8720 (weeks )
 Biowin4 (Primary Survey Model) : 3.6260 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4267
 Biowin6 (MITI Non-Linear Model): 0.2129
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0007
 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): 17.6 Pa (0.132 mm Hg)
 Log Koa (Koawin est ): 4.775
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-007 
 Octanol/air (Koa) model: 1.46E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-006 
 Mackay model : 1.36E-005 
 Octanol/air (Koa) model: 1.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.0636 E-12 cm3/molecule-sec
 Half-Life = 1.180 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.161 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 1.296E+000 L/mol-sec
 Ka Half-Life at pH 7: 61.892 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.44 (expkow database)

 Volatilization from Water:
 Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 614.7 hours (25.61 days)
 Half-Life from Model Lake : 6805 hours (283.5 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.7 28.3 1000 
 Water 45.4 360 1000 
 Soil 51.8 720 1000 
 Sediment 0.0853 3.24e+003 0 
 Persistence Time: 363 hr




 

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