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CAS Num: 005743-27-1
SMILES : [Ca](OCC(O)C1C(O)=C(O)C(=O)O1)OCC(O)C2C(O)=C(O)C(=O)O2
CHEM : L-Ascorbic acid, calcium salt (2:1)
MOL FOR: C12 H14 O12 Ca1
MOL WT : 390.32
------------------------------ 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) = -4.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 789.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 347.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.55E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07E-023 (Modified Grain method)
Subcooled liquid VP: 2.2E-021 mm Hg (25 deg C, Mod-Grain method)
: 2.93E-019 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: -4.89 (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:
Acrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
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: 2.337E-031 atm-m3/mole (2.368E-026 Pa-m3/mole)
VP: 4.55E-025 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) : 1.8625
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5769 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5192 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2276
Biowin6 (MITI Non-Linear Model): 0.9293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.7756
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): 2.93E-019 Pa (2.2E-021 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+013
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 = 117.2877 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.094 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
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 : 30.72 L/kg (MCI method)
Log Koc: 1.487 (MCI method)
Koc : 0.001846 L/kg (Kow method)
Log Koc: -2.734 (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) = -6.2405 days (HL = 5.748e-007 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: -4.89 (estimated)
Volatilization from Water:
Henry LC: 2.34E-031 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.95E+027 hours (2.063E+026 days)
Half-Life from Model Lake : 5.4E+028 hours (2.25E+027 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 9.28e-009 1.85 1000
Water 23.7 208 1000
Soil 76.3 416 1000
Sediment 0.0674 1.87e+003 0
Persistence Time: 436 hr