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CAS Num: 027214-00-2
SMILES : OP(O)(=O)OCC(O)CO
CHEM : 1,2,3-Propanetriol, mono(dihydrogen phosphate), calcium salt(1:1)
MOL FOR: C3 H9 O6 P1
MOL WT : 172.08
------------------------------ 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):
Log Kow (KOWWIN v1.67 estimate) = -1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 379.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.44E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.92E-005 (Modified Grain method)
MP (exp database): -25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.93 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); readily soluble
Water Sol (Exper. database match) = 2e+004 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.73E-018 atm-m3/mole (5.81E-013 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: 3.260E-014 atm-m3/mole (3.304E-009 Pa-m3/mole)
VP: 1.44E-007 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.93 (KowWin est)
Log Kaw used: -15.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.700
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9831
Biowin2 (Non-Linear Model) : 0.9427
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1388 (weeks )
Biowin4 (Primary Survey Model) : 3.8584 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5707
Biowin6 (MITI Non-Linear Model): 0.5807
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9877
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): 1.92E-005 Pa (1.44E-007 mm Hg)
Log Koa (Koawin est ): 13.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.156
Octanol/air (Koa) model: 12.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.849
Mackay model : 0.926
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.4043 E-12 cm3/molecule-sec
Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.342 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.888 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.1374 L/kg (Kow method)
Log Koc: -0.862 (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) = -2.8369 days (HL = 0.001456 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -1.93 (estimated)
Volatilization from Water:
Henry LC: 5.73E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.34E+014 hours (5.585E+012 days)
Half-Life from Model Lake : 1.462E+015 hours (6.093E+013 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 3.54e-010 6.68 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr