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CAS Num: 000299-28-5
SMILES : [Ca](OC(=O)C(O)C(O)C(O)C(O)CO)OC(=O)C(O)C(O)C(O)C(O)CO
CHEM : D-Gluconic acid, calcium salt (2:1)
MOL FOR: C12 H22 O14 Ca1
MOL WT : 430.38
------------------------------ 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) = -7.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 731.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.58E-020 (Modified Grain method)
Subcooled liquid VP: 2.55E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.39E-017 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: -7.51 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 3.33e+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 : 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: 6.739E-029 atm-m3/mole (6.828E-024 Pa-m3/mole)
VP: 1.19E-022 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) : 2.1300
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.8478 (days )
Biowin4 (Primary Survey Model) : 4.5213 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7366
Biowin6 (MITI Non-Linear Model): 0.5507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8889
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): 3.4E-017 Pa (2.55E-019 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.82E+010
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 = 76.2553 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.683 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 : 18.38 L/kg (MCI method)
Log Koc: 1.264 (MCI method)
Koc : 3.088E-005 L/kg (Kow method)
Log Koc: -4.510 (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) = -7.0464 days (HL = 8.986e-008 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: -7.51 (estimated)
Volatilization from Water:
Henry LC: 6.74E-029 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.802E+025 hours (7.51E+023 days)
Half-Life from Model Lake : 1.966E+026 hours (8.193E+024 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 6.54e-008 3.37 1000
Water 23.5 55.9 1000
Soil 76.4 112 1000
Sediment 0.0385 503 0
Persistence Time: 127 hr