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CAS Num: 000813-94-5
SMILES : [Ca]1OC(=O)CC(O)(C(=O)O1)CC(=O)O[Ca]OC(=O)CC(O)(C(=O)O2)CC(=O)O[Ca]2
CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, calcium salt (2:3)
MOL FOR: C12 H10 O14 Ca3
MOL WT : 498.44
------------------------------ 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) = -4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 724.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.69E-019 (Modified Grain method)
Subcooled liquid VP: 2.49E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.32E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.79 (estimated)
no-melting pt equation used
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 : 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: 8.329E-028 atm-m3/mole (8.440E-023 Pa-m3/mole)
VP: 1.27E-021 mm Hg (source: MPBPVP)
WS: 1E+006 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):
Biowin1 (Linear Model) : 0.1424
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6734 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8217 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4972
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0204
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): 3.32E-016 Pa (2.49E-018 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E+009
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6810 E-12 cm3/molecule-sec
Half-Life = 2.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.420 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 64.87 L/kg (MCI method)
Log Koc: 1.812 (MCI method)
Koc : 0.0009866 L/kg (Kow method)
Log Koc: -3.006 (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) = -4.6419 days (HL = 2.281e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.79 (estimated)
Volatilization from Water:
Henry LC: 8.33E-028 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.569E+024 hours (6.539E+022 days)
Half-Life from Model Lake : 1.712E+025 hours (7.133E+023 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 2.85e-009 54.8 1000
Water 18.2 4.32e+003 1000
Soil 81.7 8.64e+003 1000
Sediment 0.0973 3.89e+004 0
Persistence Time: 3.61e+003 hr