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CAS Num: 000050-81-7

SMILES : O1C(=O)C(O)=C(O)C1C(O)CO

CHEM : L-Ascorbic acid

MOL FOR: C6 H8 O6

MOL WT : 176.13

------------------------------ 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) = -1.88

Log Kow (Exper. database match) = -1.85

Exper. Ref: AVDEEF,A (1997)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 424.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 2.38E-008 (Modified Grain method)

MP (exp database): 168.5 deg C

Subcooled liquid VP: 5.4E-009 mm Hg (25 deg C, Mod-Grain method)

: 7.2E-007 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: -1.85 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4e+005 mg/L (40 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol (Exper. database match) = 4e+005 mg/L (25 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:

Acrylates

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.07E-008 atm-m3/mole (4.13E-003 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: 4.148E-017 atm-m3/mole (4.203E-012 Pa-m3/mole)

VP: 1.79E-010 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: -1.85 (exp database)

Log Kaw used: -5.779 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.929

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4728

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5900 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3404 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1876

Biowin6 (MITI Non-Linear Model): 0.9838

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4386

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): 7.2E-007 Pa (5.4E-009 mm Hg)

Log Koa (Koawin est ): 3.929

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.17

Octanol/air (Koa) model: 2.08E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.993

Mackay model : 0.997

Octanol/air (Koa) model: 1.67E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.7969 E-12 cm3/molecule-sec

Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.300 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.995 (Junge-Pankow, Mackay avg)

1.67E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.1031 L/kg (Kow method)

Log Koc: -0.987 (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) = -3.7185 days (HL = 0.0001912 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)

log Kow used: -1.85 (expkow database)

Volatilization from Water:

Henry LC: 4.07E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.909E+004 hours (795.5 days)

Half-Life from Model Lake : 2.084E+005 hours (8683 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 0.572 3.87 1000

Water 35.6 208 1000

Soil 63.8 416 1000

Sediment 0.0749 1.87e+003 0

Persistence Time: 271 hr

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