Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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| Density: | 2.1±0.1 g/cm3 |
| Boiling Point: | 104.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 35.4±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.9±3.0 kJ/mol |
| Flash Point: | -11.2±17.7 °C |
| Index of Refraction: | 1.518 |
| Molar Refractivity: | 26.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.89 |
| ACD/LogD (pH 5.5): | 2.06 |
| ACD/BCF (pH 5.5): | 21.48 |
| ACD/KOC (pH 5.5): | 312.62 |
| ACD/LogD (pH 7.4): | 2.06 |
| ACD/BCF (pH 7.4): | 21.48 |
| ACD/KOC (pH 7.4): | 312.62 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 10.6±0.5 10-24cm3 |
| Surface Tension: | 34.1±3.0 dyne/cm |
| Molar Volume: | 88.3±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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 117.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -50.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 29.8 (Mean VP of Antoine & Grain methods)
MP (exp database): -63 deg C
BP (exp database): 109 deg C
VP (exp database): 2.56E+01 milimet Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1117
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.24e+004 mg/L (25 deg C)
Exper. Ref: WAKITA,K ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3432.5 mg/L
Wat Sol (Exper. database match) = 12400.00
Exper. Ref: WAKITA,K ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.30E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.595E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -1.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.215
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5658
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8419 (weeks )
Biowin4 (Primary Survey Model) : 3.6475 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2965
Biowin6 (MITI Non-Linear Model): 0.0165
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3088
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to lớn aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.41E+003 Pa (25.6 milimet Hg)
Log Koa (Koawin est ): 3.215
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.79E-010
Octanol/air (Koa) model: 4.03E-010
Fraction sorbed to lớn airborne particulates (phi):
Junge-Pankow model : 3.17E-008
Mackay model : 7.03E-008
Octanol/air (Koa) model: 3.22E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.2147 E-12 cm3/molecule-sec
Half-Life = 49.829 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to lớn airborne particulates (phi): 5.1E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to lớn atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 35.04
Log Koc: 1.545
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 9.533E-006 L/mol-sec
Kb Half-Life at pH 8: 2303.945 years
Kb Half-Life at pH 7: 2.304E+004 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.792 (BCF = 6.188)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 0.0013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.016 hours
Half-Life from Model Lake : 136.9 hours (5.705 days)
Removal In Wastewater Treatment:
Total removal: 36.14 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.52 percent
Total to lớn Air: 34.55 percent
(using 10000 hr Bio Phường,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 35.1 1.03e+003 1000
Water 35.4 360 1000
Soil 29.4 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 197 hr
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