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CAS Num: 002696-92-6

SMILES : CLN=O

CHEM : NITROSYL CHLORIDE

MOL FOR: CL1 N1 O1

MOL WT : 65.46

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

*** WARNING: Inorganic Compound (Outside Estimation Domain)

Log Kow (KOWWIN v1.67 estimate) = 0.10

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

*** WARNING: Inorganic Compound (Outside Estimate Domain) ***

*** WARNING: Estimations NOT VALID ***

Boiling Pt (deg C): 470.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 180.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.47E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.96E-005 (Modified Grain method)

MP (exp database): -61.5 deg C

VP (exp database): 2.41E+03 mm Hg (3.21E+005 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

*** WARNING: Inorganic Compound (Outside Estimation Domain)**

Water Solubility at 25 deg C (mg/L): 1.124e+005

log Kow used: 0.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

*** WARNING: Inorganic Compound (Outside Estimation Domain)***

*** WARNING: Wat Sol Estimation NOT Valid ***

Wat Sol (v1.01 est) = 40296 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Haloamine (oxidizing agent)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

*** WARNING: Inorganic Compound (Outside Estimation Domain) **

*** WARNING: Estimation NOT VALID **

Bond Method : 1.96E-003 atm-m3/mole (1.99E+002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.126E-013 atm-m3/mole (1.141E-008 Pa-m3/mole)

VP: 1.47E-007 mm Hg (source: MPBPVP)

WS: 1.12E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

*** WARNING: Inorganic Compound (Outside Estimation Domain)**

*** WARNING: Estimation NOT VALID ***

Log Kow used: 0.10 (KowWin est)

Log Kaw used: -1.096 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.196

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

*** WARNING: Inorganic Compound (Outside Estimation Domain)**

*** WARNING: Estimation NOT VALID ***

Biowin1 (Linear Model) : 0.7164

Biowin2 (Non-Linear Model) : 0.8889

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0545 (weeks )

Biowin4 (Primary Survey Model) : 3.7533 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5174

Biowin6 (MITI Non-Linear Model): 0.6538

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8361

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 3.21E+005 Pa (2.41E+003 mm Hg)

Log Koa (Koawin est ): 1.196

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 9.34E-012

Octanol/air (Koa) model: 3.85E-012

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.37E-010

Mackay model : 7.47E-010

Octanol/air (Koa) model: 3.08E-010

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

*** WARNING: Inorganic Compound (Outside Estimation Domain)***

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):

5.42E-010 (Junge-Pankow, Mackay avg)

3.08E-010 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

*** WARNING: Inorganic Coumpound (Outside Estimation Domain) **

*** WARNING: Estimation NOT VALID **

Koc : 21.73 L/kg (MCI method)

Log Koc: 1.337 (MCI method)

Koc : 1.22 L/kg (Kow method)

Log Koc: 0.086 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6744 days (HL = 0.02116 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.9542)

Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.9542)

log Kow used: 0.10 (estimated)

Volatilization from Water:

Henry LC: 0.00196 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.067 hours

Half-Life from Model Lake : 79.48 hours (3.312 days)

Removal In Wastewater Treatment:

Total removal: 45.03 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 1.09 percent

Total to Air: 43.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 35.2 1e+005 1000

Water 36.5 360 1000

Soil 28.1 720 1000

Sediment 0.1 3.24e+003 0

Persistence Time: 206 hr

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