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

C4H6Cl structure
Molecular Formula C4H6Cl
Average mass 89.543 Da
Boiling Point
Flash Point
Molar Refractivity
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)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1661.1 mg/L
Wat Sol (Exper. database match) = 926.00
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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