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KEPONE C10Cl10O structure – Flashcards

Flashcard maker : Paulina Ratliff

Contents

Appearance:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₀Cl₁₀O
Average mass	490.636 Da
Density	2.3±0.1 g/cm³
Boiling Point	450.5±45.0 °C at 760 mmHg
Flash Point	189.8±29.3 °C
Molar Refractivity	86.7±0.4 cm³
Polarizability	34.4±0.5 10^-24cm³
Surface Tension	79.6±5.0 dyne/cm
Molar Volume	215.6±5.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Miscellaneous

Appearance:

Tan to white, crystalline, odorless solid. [insecticide] NIOSH PC8575000
First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PC8575000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH PC8575000

Symptoms:

Headache, anxiety, tremor; liver, kidney damage; visual disturbance; ataxia, chest pain, skin erythema (skin redness); testicular atrophy, low sperm count; [potential occupational carcinogen] NIOSH PC8575000

Target Organs:

Eyes, skin, respiratory system, central nervous system, liver, kidneys, reproductive system Cancer Site [in animal: liver cancer] NIOSH PC8575000
Incompatibility:

Acids, acid fumes NIOSH PC8575000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH PC8575000
Exposure Limits:

NIOSH REL : Ca TWA 0.001 mg/m 3 See Appendix A OSHA PEL : none NIOSH PC8575000

Gas Chromatography

Retention Index (Kovats):

2158 (estimated with error: 174) NIST Spectra mainlib_125539, replib_53688, replib_290250

Retention Index (Normal Alkane):

2303.3 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 130C(21min) =>10C/min=> 200C (10min) =>1C/min =>232C (3min); CAS no: 143500; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garrido Frenich, A.; Martinez Vidal, J.L.; Moreno Frias, M.; Olea-Serrano, F.; Olea, N.; Cuadros Rodriguez, L., Determination of organochlorine pesticides by GC-ECD and GC-MS-MS techniques including an evaluation of the uncertainty associated with the results, Chromatographia, 57(3/4), 2003, 213-220.) NIST Spectra nist ri

2222 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 143500; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 143500; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

2291.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0.5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 143500; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Szeto, S.Y.; Price, P.M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.) NIST Spectra nist ri

2251.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 143500; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

2258.2 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 143500; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri

2282.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 143500; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

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

Density:	2.3±0.1 g/cm³
Boiling Point:	450.5±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	70.9±3.0 kJ/mol
Flash Point:	189.8±29.3 °C
Index of Refraction:	1.737
Molar Refractivity:	86.7±0.4 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	1

ACD/LogP:	5.89
ACD/LogD (pH 5.5):	5.37
ACD/BCF (pH 5.5):	7136.99
ACD/KOC (pH 5.5):	19949.72
ACD/LogD (pH 7.4):	5.37
ACD/BCF (pH 7.4):	7136.99
ACD/KOC (pH 7.4):	19949.72
Polar Surface Area:	17 Å²
Polarizability:	34.4±0.5 10^-24cm³
Surface Tension:	79.6±5.0 dyne/cm
Molar Volume:	215.6±5.0 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) = 3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 360.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 147.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.3E-006 (Modified Grain method)
 Subcooled liquid VP: 7.52E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.416
 log Kow used: 3.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.028457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.76E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.673E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (KowWin est)
 Log Kaw used: -8.143 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.003
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -2.2485
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): -1.5484 (recalcitrant)
 Biowin4 (Primary Survey Model) : 0.7306 (recalcitrant)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0103
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.7105
 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): 0.01 Pa (7.52E-005 mm Hg)
 Log Koa (Koawin est ): 12.003
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000299 
 Octanol/air (Koa) model: 0.247 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0107 
 Mackay model : 0.0234 
 Octanol/air (Koa) model: 0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.752E+004
 Log Koc: 4.243 

 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 = 2.272 (BCF = 186.9)
 log Kow used: 3.86 (estimated)

 Volatilization from Water:
 Henry LC: 1.76E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.369E+006 hours (3.07E+005 days)
 Half-Life from Model Lake : 8.038E+007 hours (3.349E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 24.11 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 23.83 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 0.000304 1e+005 1000 
 Water 4.21 4.32e+003 1000 
 Soil 94.6 8.64e+003 1000 
 Sediment 1.24 3.89e+004 0 
 Persistence Time: 7.99e+003 hr

Click to predict properties on the Chemicalize site

KEPONE C10Cl10O structure – Flashcards

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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