2-Benzyl-2-methyloxirane C10H12O structure

C10H12O structure
Molecular Formula C10H12O
Average mass 148.202 Da
Density 1.1±0.1 g/cm3
Boiling Point 208.8±9.0 °C at 760 mmHg
Flash Point 74.9±14.9 °C
Molar Refractivity 44.6±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 42.2±3.0 dyne/cm
Molar Volume 141.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 74.9±14.9 °C
Index of Refraction: 1.545
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.58
ACD/KOC (pH 5.5): 292.59
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.58
ACD/KOC (pH 7.4): 292.59
Polar Surface Area: 13 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 141.0±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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 208.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.23 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 530
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 511.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Epoxides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.71E-005 atm-m3/mole
Group Method: 2.34E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.463E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: -3.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.685
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3285
Biowin2 (Non-Linear Model) : 0.1333
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5980 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4071 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3458
Biowin6 (MITI Non-Linear Model): 0.3254
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3357
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): 28.3 Pa (0.212 mm Hg)
Log Koa (Koawin est ): 5.685
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-007 
Octanol/air (Koa) model: 1.19E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-006 
Mackay model : 8.49E-006 
Octanol/air (Koa) model: 9.51E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.9889 E-12 cm3/molecule-sec
Half-Life = 1.190 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.279 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.16E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 147.8
Log Koc: 2.170 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Ka (acid-catalyzed) at 25 deg C : 6.566E-002 L/mol-sec
Ka Half-Life at pH 7: 3.345 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.251 (BCF = 17.82)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 1.71E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 42.93 hours (1.789 days)
Half-Life from Model Lake : 570.4 hours (23.76 days)
Removal In Wastewater Treatment:
Total removal: 4.09 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.06 percent
Total to Air: 0.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.24 28.6 1000 
Water 22.2 900 1000 
Soil 76.4 1.8e+003 1000 
Sediment 0.192 8.1e+003 0 
Persistence Time: 901 hr

Click to predict properties on the Chemicalize site

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