C13-chloroform 13CHCl3 structure

13CHCl3 structure
Molecular Formula 13CHCl3
Average mass 120.370 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 21.2±0.3 cm3
Polarizability 8.4±0.5 10-24cm3
Surface Tension 29.0±3.0 dyne/cm
Molar Volume 79.6±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.445
Molar Refractivity: 21.2±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 79.6±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) = 1.52
 Log Kow (Exper. database match) = 1.97
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 91.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): -78.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 189 (Mean VP of Antoine & Grain methods)
 MP (exp database): -63.6 deg C
 BP (exp database): 61.1 deg C
 VP (exp database): 1.97E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2096
 log Kow used: 1.97 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7950 mg/L (25 deg C)
 Exper. Ref: MACKAY,D ET AL. (1980)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8630.2 mg/L
 Wat Sol (Exper. database match) = 7950.00
 Exper. Ref: MACKAY,D ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.22E-003 atm-m3/mole
 Group Method: 4.06E-003 atm-m3/mole
 Exper Database: 3.67E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.416E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.97 (exp database)
 Log Kaw used: -0.824 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.794
 Log Koa (experimental database): 2.800

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3565
 Biowin2 (Non-Linear Model) : 0.0141
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4158 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3737 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3096
 Biowin6 (MITI Non-Linear Model): 0.0503
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6263
 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): 2.63E+004 Pa (197 mm Hg)
 Log Koa (Exp database): 2.800
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.14E-010 
 Octanol/air (Koa) model: 1.55E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.13E-009 
 Mackay model : 9.14E-009 
 Octanol/air (Koa) model: 1.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1065 E-12 cm3/molecule-sec
 Half-Life = 100.477 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.63E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to 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 : 6.445E-005 L/mol-sec
 Kb Half-Life at pH 8: 340.755 years 
 Kb Half-Life at pH 7: 3407.546 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.817 (BCF = 6.56)
 log Kow used: 1.97 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00367 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.289 hours
 Half-Life from Model Lake : 105.7 hours (4.403 days)

 Removal In Wastewater Treatment:
 Total removal: 59.81 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 1.14 percent
 Total to Air: 58.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.8 2.49e+003 1000 
 Water 43.2 900 1000 
 Soil 13.8 1.8e+003 1000 
 Sediment 0.161 8.1e+003 0 
 Persistence Time: 192 hr




 

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