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
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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