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CAS Number: 7440-44-0




MOL WT : 16.04

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 0.78

Log Kow (Exper. database match) = 1.09

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): -62.40 (Adapted Stein & Brown method)

Melting Pt (deg C): -152.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.31E+005 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.07E+007 (Mean VP of Antoine & Grain methods)

MP (exp database): -182.4 deg C

BP (exp database): -161.5 deg C

VP (exp database): 4.66E+05 mm Hg (6.21E+007 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2610

log Kow used: 1.09 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 22 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 428.49 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.14E-001 atm-m3/mole (4.20E+004 Pa-m3/mole)

Group Method: 6.58E-001 atm-m3/mole (6.67E+004 Pa-m3/mole)

Exper Database: 6.58E-01 atm-m3/mole (6.67E+004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 6.146E-003 atm-m3/mole (6.227E+002 Pa-m3/mole)

VP: 5.31E+005 mm Hg (source: MPBPVP)

WS: 2.61E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.09 (exp database)

Log Kaw used: 1.430 (exp database)

Log Koa (KOAWIN v1.10 estimate): -0.340

Log Koa (experimental database): -0.380

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7399

Biowin2 (Non-Linear Model) : 0.9416

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1637 (weeks )

Biowin4 (Primary Survey Model) : 3.8246 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6648

Biowin6 (MITI Non-Linear Model): 0.8891

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7565

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5033

BioHC Half-Life (days) : 3.1866

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

Vapor pressure (liquid/subcooled): 6.21E+007 Pa (4.66E+005 mm Hg)

Log Koa (Exp database): -0.380

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

Mackay model : 4.83E-014

Octanol/air (Koa) model: 1.02E-013

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.74E-012

Mackay model : 3.86E-012

Octanol/air (Koa) model: 8.19E-012

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.0069 E-12 cm3/molecule-sec

Half-Life = 1559.182 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.8E-012 (Junge-Pankow, Mackay avg)

8.19E-012 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.979 L/kg (MCI method)

Log Koc: 0.600 (MCI method)

Koc : 8.823 L/kg (Kow method)

Log Koc: 0.946 (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 v3.01):

Log BCF from regression-based method = 0.386 (BCF = 2.433 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9981 days (HL = 0.1004 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.284 (BCF = 1.922)

Log BAF Arnot-Gobas method (upper trophic) = 0.284 (BAF = 1.922)

log Kow used: 1.09 (expkow database)

Volatilization from Water:

Henry LC: 0.658 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.093 hours

Half-Life from Model Lake : 2.093 hours

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.61 percent

Total biodegradation: 0.02 percent

Total sludge adsorption: 0.28 percent

Total to Air: 99.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 56.8 3.74e+004 1000

Water 42.6 360 1000

Soil 0.5 720 1000

Sediment 0.0852 3.24e+003 0

Persistence Time: 144 hr

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