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CAS Number: 13598-36-2
SMILES : OP(O)O
CHEM : Phosphonic acid
MOL FOR: H3 O3 P1
MOL WT : 82.00
------------------------------ 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) = 1.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
*** WARNING: Inorganic Compound (Outside Estimate Domain) ***
*** WARNING: Estimations NOT VALID ***
Boiling Pt (deg C): 613.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 258.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-013 (Modified Grain method)
MP (exp database): 73 deg C
Subcooled liquid VP: 3E-015 mm Hg (25 deg C, Mod-Grain method)
: 4E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
Water Solubility at 25 deg C (mg/L): 1.341e+004
log Kow used: 1.15 (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) = 1830.3 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 : 3.27E-013 atm-m3/mole (3.31E-008 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: 8.529E-021 atm-m3/mole (8.642E-016 Pa-m3/mole)
VP: 1.06E-015 mm Hg (source: MPBPVP)
WS: 1.34E+004 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: 1.15 (KowWin est)
Log Kaw used: -10.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.024
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) : 0.7085
Biowin2 (Non-Linear Model) : 0.8635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0180 (weeks )
Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4682
Biowin6 (MITI Non-Linear Model): 0.5396
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 4E-013 Pa (3E-015 mm Hg)
Log Koa (Koawin est ): 12.024
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.5E+006
Octanol/air (Koa) model: 0.259
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.954
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.4200 E-12 cm3/molecule-sec
Half-Life = 25.467 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.954 (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 : 31.82 L/kg (MCI method)
Log Koc: 1.503 (MCI method)
Koc : 9.947 L/kg (Kow method)
Log Koc: 0.998 (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 = 0.428 (BCF = 2.682 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3927 days (HL = 0.04049 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.252 (BCF = 1.787)
Log BAF Arnot-Gobas method (upper trophic) = 0.252 (BAF = 1.787)
log Kow used: 1.15 (estimated)
Volatilization from Water:
Henry LC: 3.27E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.621E+009 hours (6.756E+007 days)
Half-Life from Model Lake : 1.769E+010 hours (7.37E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 1.23 611 1000
Water 25.3 360 1000
Soil 73.4 720 1000
Sediment 0.0797 3.24e+003 0
Persistence Time: 632 hr