(3-Phenyl-2-oxiranyl)methanol C9H10O2 structure

C9H10O2 structure
Molecular Formula C9H10O2
Average mass 150.174 Da
Density 1.2±0.1 g/cm3
Boiling Point 277.5±15.0 °C at 760 mmHg
Flash Point 129.5±14.6 °C
Molar Refractivity 41.5±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 50.8±3.0 dyne/cm
Molar Volume 127.0±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 277.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 129.5±14.6 °C
Index of Refraction: 1.567
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.76
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.76
Polar Surface Area: 33 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 127.0±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) = 0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00136 (Modified Grain method)
 MP (exp database): 26.5 deg C
 Subcooled liquid VP: 0.0014 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): 8.447e+004
 log Kow used: 0.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 74075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.71E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.54 (KowWin est)
 Log Kaw used: -7.715 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.255
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6155
 Biowin2 (Non-Linear Model) : 0.5899
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0406 (weeks )
 Biowin4 (Primary Survey Model) : 3.7557 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5212
 Biowin6 (MITI Non-Linear Model): 0.5623
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5512
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.187 Pa (0.0014 mm Hg)
 Log Koa (Koawin est ): 8.255
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61E-005 
 Octanol/air (Koa) model: 4.42E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00058 
 Mackay model : 0.00128 
 Octanol/air (Koa) model: 0.00352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.4360 E-12 cm3/molecule-sec
 Half-Life = 1.134 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.602 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000932 (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 : 2.631E+001 L/mol-sec [cis-isomer]
 Total Ka (acid-catalyzed) at 25 deg C : 6.169E+000 L/mol-sec [trans-isomer]
 Ka Half-Life at pH 7: 3.048 days [cis-isomer]
 Ka Half-Life at pH 7: 13.004 days [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.54 (estimated)

 Volatilization from Water:
 Henry LC: 4.71E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.523E+006 hours (6.347E+004 days)
 Half-Life from Model Lake : 1.662E+007 hours (6.924E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0108 27.2 1000 
 Water 37.3 360 1000 
 Soil 62.6 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 589 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00136 (Modified Grain method)
 MP (exp database): 26.5 deg C
 Subcooled liquid VP: 0.0014 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): 8.447e+004
 log Kow used: 0.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 74075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.71E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.54 (KowWin est)
 Log Kaw used: -7.715 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.255
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6155
 Biowin2 (Non-Linear Model) : 0.5899
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0406 (weeks )
 Biowin4 (Primary Survey Model) : 3.7557 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5212
 Biowin6 (MITI Non-Linear Model): 0.5623
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5512
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.187 Pa (0.0014 mm Hg)
 Log Koa (Koawin est ): 8.255
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61E-005 
 Octanol/air (Koa) model: 4.42E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00058 
 Mackay model : 0.00128 
 Octanol/air (Koa) model: 0.00352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.4360 E-12 cm3/molecule-sec
 Half-Life = 1.134 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.602 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000932 (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 : 2.631E+001 L/mol-sec [cis-isomer]
 Total Ka (acid-catalyzed) at 25 deg C : 6.169E+000 L/mol-sec [trans-isomer]
 Ka Half-Life at pH 7: 3.048 days [cis-isomer]
 Ka Half-Life at pH 7: 13.004 days [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.54 (estimated)

 Volatilization from Water:
 Henry LC: 4.71E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.523E+006 hours (6.347E+004 days)
 Half-Life from Model Lake : 1.662E+007 hours (6.924E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0108 27.2 1000 
 Water 37.3 360 1000 
 Soil 62.6 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 589 hr




 

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