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CAS Num: 007732-18-5
SMILES : O
CHEM : Water
MOL FOR: H2 O1
MOL WT : 18.02
------------------------------ 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) = -1.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
*** WARNING: Inorganic Compound (Outside Estimate Domain) ***
*** WARNING: Estimations NOT VALID ***
Boiling Pt (deg C): 439.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.82E-005 (Modified Grain method)
Subcooled liquid VP: 2.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000308 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.38 (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) = 31979 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
*** WARNING: Inorganic Compound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
Bond Method : 8.41E-009 atm-m3/mole (8.52E-004 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: 3.225E-015 atm-m3/mole (3.267E-010 Pa-m3/mole)
VP: 1.36E-007 mm Hg (source: MPBPVP)
WS: 1E+006 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: -1.38 (KowWin est)
Log Kaw used: -6.464 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.084
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) : 0.7390
Biowin2 (Non-Linear Model) : 0.9401
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1594 (weeks )
Biowin4 (Primary Survey Model) : 3.8217 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6585
Biowin6 (MITI Non-Linear Model): 0.8814
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): 0.000308 Pa (2.31E-006 mm Hg)
Log Koa (Koawin est ): 5.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00974
Octanol/air (Koa) model: 2.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.26
Mackay model : 0.438
Octanol/air (Koa) model: 2.38E-006
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):
0.349 (Junge-Pankow, Mackay avg)
2.38E-006 (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 : 0.06337 L/kg (Kow method)
Log Koc: -1.198 (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) = -2.0074 days (HL = 0.009831 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8943)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8943)
log Kow used: -1.38 (estimated)
Volatilization from Water:
Henry LC: 8.41E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.722E+004 hours (2801 days)
Half-Life from Model Lake : 6.722E+004 hours (2801 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.233 1e+005 1000
Water 29.2 360 1000
Soil 70.5 720 1000
Sediment 0.0697 3.24e+003 0
Persistence Time: 643 hr