2-(Chloromethyl)-1,2,3-propanetriyl C4H6Cl structure

C4H6Cl structure
Molecular Formula C4H6Cl
Average mass 89.543 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 73.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): -97.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 140 (Mean VP of Antoine & Grain methods)
 MP (exp database): -130.3 deg C
 BP (exp database): 68.5 deg C
 VP (exp database): 1.50E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 923.1
 log Kow used: 2.49 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 926 mg/L (13 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1661.1 mg/L
 Wat Sol (Exper. database match) = 926.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.92E-002 atm-m3/mole
 Group Method: 2.18E-002 atm-m3/mole
 Exper Database: 1.97E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.847E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.49 (KowWin est)
 Log Kaw used: -0.094 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.584
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5921
 Biowin2 (Non-Linear Model) : 0.4604
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8214 (weeks )
 Biowin4 (Primary Survey Model) : 3.6136 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4374
 Biowin6 (MITI Non-Linear Model): 0.3972
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5224
 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): 2E+004 Pa (150 mm Hg)
 Log Koa (Koawin est ): 2.584
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.5E-010 
 Octanol/air (Koa) model: 9.42E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.42E-009 
 Mackay model : 1.2E-008 
 Octanol/air (Koa) model: 7.54E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.4695 E-12 cm3/molecule-sec
 Half-Life = 7.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 87.343 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.71E-009 (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]:
 Total Kb for pH > 8 at 25 deg C : 8.321E-015 L/mol-sec
 Kb Half-Life at pH 8: 2.640E+012 years 
 Kb Half-Life at pH 7: 2.640E+013 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.214 (BCF = 16.39)
 log Kow used: 2.49 (estimated)

 Volatilization from Water:
 Henry LC: 0.0197 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.01 hours
 Half-Life from Model Lake : 91.7 hours (3.821 days)

 Removal In Wastewater Treatment:
 Total removal: 88.54 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.20 percent
 Total to Air: 87.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43 175 1000 
 Water 46.3 360 1000 
 Soil 10.4 720 1000 
 Sediment 0.317 3.24e+003 0 
 Persistence Time: 134 hr




 

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