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CAS Number: 7782-44-7
SMILES : O=O
CHEM : Oxygen
MOL FOR: O2
MOL WT : 32.00
------------------------------ EPI SUMMARY (v4.11) --------------------------
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):
*** WARNING: Inorganic Compound (Outside Estimation Domain)
Log Kow (KOWWIN v1.68 estimate) = 0.65
Log Kow (Exper. database match) = 0.65
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
*** WARNING: Inorganic Compound (Outside Estimate Domain) ***
*** WARNING: Estimations NOT VALID ***
Boiling Pt (deg C): 446.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.03E+007 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.03E+009 (Mean VP of Antoine & Grain methods)
MP (exp database): -218.4 deg C
BP (exp database): -182.96 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
Water Solubility at 25 deg C (mg/L): 3.259e+004
log Kow used: 0.65 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.75e+004 mg/L (21 deg C)
Exper. Ref: VENABLE,CS & FUWA,T (1922)
Water Sol Estimate from Fragments:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
*** WARNING: Wat Sol Estimation NOT Valid ***
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Inorganic Compound
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
*** WARNING: Inorganic Compound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
Bond Method : Incomplete
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: 9.819E-004 atm-m3/mole (9.949E+001 Pa-m3/mole)
VP: 6.03E+007 mm Hg (source: MPBPVP)
WS: 3.26E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
*** WARNING: Estimation NOT VALID ***
Biowin1 (Linear Model) : 0.7323
Biowin2 (Non-Linear Model) : 0.9279
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1285 (weeks )
Biowin4 (Primary Survey Model) : 3.8016 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6169
Biowin6 (MITI Non-Linear Model): 0.8323
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): 1.6E+010 Pa (1.2E+008 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.87E-016
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.77E-015
Mackay model : 1.5E-014
Octanol/air (Koa) model: not available
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):
1.09E-014 (Junge-Pankow, Mackay avg)
not available (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 : 13.22 L/kg (MCI method)
Log Koc: 1.121 (MCI method)
Koc : 3.662 L/kg (Kow method)
Log Koc: 0.564 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4194 days (HL = 0.03808 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.071 (BCF = 1.176)
Log BAF Arnot-Gobas method (upper trophic) = 0.071 (BAF = 1.176)
log Kow used: 0.65 (expkow database)
Volatilization from Water:
Henry LC: 0.000982 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 0.9145 hours (54.87 min)
Half-Life from Model Lake : 57.41 hours (2.392 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 100.00 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.26 percent
Total to Air: 99.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 56.8 1e+005 1000
Water 42.6 360 1000
Soil 0.466 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 144 hr