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CAS Number: 13445-56-2
SMILES : OP(O)OP(O)O
CHEM :
MOL FOR: H4 O5 P2
MOL WT : 145.98
------------------------------ 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) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
*** WARNING: Inorganic Compound (Outside Estimate Domain) ***
*** WARNING: Estimations NOT VALID ***
Boiling Pt (deg C): 697.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 304.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.83E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 3.78E-019 (Modified Grain method)
Subcooled liquid VP: 3.83E-018 mm Hg (25 deg C, Mod-Grain method)
: 5.11E-016 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): 1249
log Kow used: 2.11 (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) = 64.343 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 : 1.27E-017 atm-m3/mole (1.28E-012 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: 4.352E-025 atm-m3/mole (4.410E-020 Pa-m3/mole)
VP: 2.83E-021 mm Hg (source: MPBPVP)
WS: 1.25E+003 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: 2.11 (KowWin est)
Log Kaw used: -15.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.395
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) : 0.6781
Biowin2 (Non-Linear Model) : 0.7183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8766 (weeks )
Biowin4 (Primary Survey Model) : 3.6371 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2779
Biowin6 (MITI Non-Linear Model): 0.1560
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): 5.11E-016 Pa (3.83E-018 mm Hg)
Log Koa (Koawin est ): 17.395
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.87E+009
Octanol/air (Koa) model: 6.1E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5600 E-12 cm3/molecule-sec
Half-Life = 19.100 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)
1 (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 : 169.6 L/kg (MCI method)
Log Koc: 2.229 (MCI method)
Koc : 67.74 L/kg (Kow method)
Log Koc: 1.831 (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 = 1.059 (BCF = 11.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2632 days (HL = 0.05455 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.881 (BCF = 7.608)
Log BAF Arnot-Gobas method (upper trophic) = 0.881 (BAF = 7.608)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 1.27E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.57E+013 hours (2.321E+012 days)
Half-Life from Model Lake : 6.076E+014 hours (2.532E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.26 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 1.17 458 1000
Water 19.5 360 1000
Soil 79.2 720 1000
Sediment 0.164 3.24e+003 0
Persistence Time: 682 hr