1,1-DIBROMO-1-PROPENE C3H4Br2 structure

C3H4Br2 structure
Molecular Formula C3H4Br2
Average mass 199.872 Da
Density 2.0±0.1 g/cm3
Boiling Point 127.2±13.0 °C at 760 mmHg
Flash Point 9.9±19.1 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 35.7±3.0 dyne/cm
Molar Volume 97.8±3.0 cm3

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

Density: 2.0±0.1 g/cm3
Boiling Point: 127.2±13.0 °C at 760 mmHg
Vapour Pressure: 13.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.0±3.0 kJ/mol
Flash Point: 9.9±19.1 °C
Index of Refraction: 1.553
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.21
ACD/KOC (pH 5.5): 669.32
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.21
ACD/KOC (pH 7.4): 669.32
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 97.8±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) = 2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 154.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.2 (Mean VP of Antoine & Grain methods)
 BP (exp database): 125 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 448.5
 log Kow used: 2.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4572.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.84E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.913E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.33 (KowWin est)
 Log Kaw used: -0.804 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.134
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5601
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8154 (weeks )
 Biowin4 (Primary Survey Model) : 3.6301 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3176
 Biowin6 (MITI Non-Linear Model): 0.0133
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4012
 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): 1.89E+003 Pa (14.2 mm Hg)
 Log Koa (Koawin est ): 3.134
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-009 
 Octanol/air (Koa) model: 3.34E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.72E-008 
 Mackay model : 1.27E-007 
 Octanol/air (Koa) model: 2.67E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.0104 E-12 cm3/molecule-sec
 Half-Life = 1.780 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.355 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.022295 E-17 cm3/molecule-sec
 Half-Life = 51.402 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 9.2E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.094 (BCF = 12.42)
 log Kow used: 2.33 (estimated)

 Volatilization from Water:
 Henry LC: 0.00384 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.658 hours
 Half-Life from Model Lake : 136.6 hours (5.693 days)

 Removal In Wastewater Treatment:
 Total removal: 60.96 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.48 percent
 Total to Air: 59.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.9 41.3 1000 
 Water 46.6 360 1000 
 Soil 32.3 720 1000 
 Sediment 0.25 3.24e+003 0 
 Persistence Time: 138 hr




 

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