2-Benzyloxirane C9H10O structure

C9H10O structure
Molecular Formula C9H10O
Average mass 134.175 Da
Density 1.1±0.1 g/cm3
Boiling Point 215.0±0.0 °C at 760 mmHg
Flash Point 81.7±0.0 °C
Molar Refractivity 40.0±0.3 cm3
Polarizability 15.9±0.5 10-24cm3
Surface Tension 44.0±3.0 dyne/cm
Molar Volume 122.6±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 215.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 81.7±0.0 °C
Index of Refraction: 1.566
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.76
ACD/KOC (pH 5.5): 283.80
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.76
ACD/KOC (pH 7.4): 283.80
Polar Surface Area: 13 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 122.6±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) = 2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 199.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.368 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1481
 log Kow used: 2.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1086.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.29E-005 atm-m3/mole
 Group Method: 2.56E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.387E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.08 (KowWin est)
 Log Kaw used: -3.278 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5191
 Biowin2 (Non-Linear Model) : 0.5125
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8411 (weeks )
 Biowin4 (Primary Survey Model) : 3.5808 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3320
 Biowin6 (MITI Non-Linear Model): 0.2949
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1175
 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): 44.8 Pa (0.336 mm Hg)
 Log Koa (Koawin est ): 5.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.7E-008 
 Octanol/air (Koa) model: 5.6E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.42E-006 
 Mackay model : 5.36E-006 
 Octanol/air (Koa) model: 4.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4921 E-12 cm3/molecule-sec
 Half-Life = 1.648 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.770 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.89E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 97.94
 Log Koc: 1.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 1.465E-002 L/mol-sec
 Ka Half-Life at pH 7: 14.989 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.902 (BCF = 7.973)
 log Kow used: 2.08 (estimated)

 Volatilization from Water:
 Henry LC: 1.29E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 53.76 hours (2.24 days)
 Half-Life from Model Lake : 683.6 hours (28.48 days)

 Removal In Wastewater Treatment:
 Total removal: 3.03 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.22 percent
 Total to Air: 0.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.11 39.6 1000 
 Water 30.2 360 1000 
 Soil 66.6 720 1000 
 Sediment 0.117 3.24e+003 0 
 Persistence Time: 420 hr




 

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