Chlorfenvinphos C12H14Cl3O4P structure

C12H14Cl3O4P structure
Molecular Formula C12H14Cl3O4P
Average mass 359.570 Da
Density 1.4±0.1 g/cm3
Boiling Point 396.5±42.0 °C at 760 mmHg
Flash Point 298.9±35.5 °C
Molar Refractivity 81.4±0.3 cm3
Polarizability 32.3±0.5 10-24cm3
Surface Tension 43.2±3.0 dyne/cm
Molar Volume 261.8±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 396.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 298.9±35.5 °C
Index of Refraction: 1.534
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.59
ACD/KOC (pH 5.5): 3315.23
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.59
ACD/KOC (pH 7.4): 3315.23
Polar Surface Area: 55 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 261.8±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) = 4.15
 Log Kow (Exper. database match) = 3.81
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 397.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.41E-006 (Modified Grain method)
 MP (exp database): -20 deg C
 BP (exp database): 167-170 @ 0.5 mm Hg deg C
 VP (exp database): 7.50E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.022
 log Kow used: 3.81 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 124 mg/L (20 deg C)
 Exper. Ref: BOWMAN,BT & SANS,WW (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.783 mg/L
 Wat Sol (Exper. database match) = 124.00
 Exper. Ref: BOWMAN,BT & SANS,WW (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.17E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.53E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.473E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.81 (exp database)
 Log Kaw used: -6.204 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.014
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4141
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9719 (months )
 Biowin4 (Primary Survey Model) : 3.3630 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0590
 Biowin6 (MITI Non-Linear Model): 0.0015
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0769
 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): 0.001 Pa (7.5E-006 mm Hg)
 Log Koa (Koawin est ): 10.014
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.003 
 Octanol/air (Koa) model: 0.00254 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0978 
 Mackay model : 0.194 
 Octanol/air (Koa) model: 0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 57.7847 E-12 cm3/molecule-sec
 Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.221 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.300300 E-17 cm3/molecule-sec
 Half-Life = 3.816 Days (at 7E11 mol/cm3)
 Half-Life = 91.588 Hrs
 Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 591
 Log Koc: 2.772 

 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 = 1.454 (BCF = 28.42)
 log Kow used: 3.81 (expkow database)

 Volatilization from Water:
 Henry LC: 1.53E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 7.257E+004 hours (3024 days)
 Half-Life from Model Lake : 7.918E+005 hours (3.299E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 22.20 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 21.94 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0447 4.24 1000 
 Water 10.7 1.44e+003 1000 
 Soil 87.3 2.88e+003 1000 
 Sediment 2.01 1.3e+004 0 
 Persistence Time: 2.24e+003 hr


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