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CAS Num: 000137-66-6

SMILES : OC1=C(O)C(=O)OC1C(O)COC(=O)CCCCCCCCCCCCCCC

CHEM : L-Ascorbic acid, 6-hexadecanoate

MOL FOR: C22 H38 O7

MOL WT : 414.54

------------------------------ 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) = 6.00

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

Boiling Pt (deg C): 593.02 (Adapted Stein & Brown method)

Melting Pt (deg C): 256.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.94E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 2.59E-013 (Modified Grain method)

MP (exp database): 115-118 deg C

Subcooled liquid VP: 1.5E-014 mm Hg (25 deg C, Mod-Grain method)

: 2E-012 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.06038

log Kow used: 6.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.028623 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Esters

Vinyl/Allyl Alcohols

Vinyl/Allyl Esters

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

Bond Method : 1.40E-007 atm-m3/mole (1.42E-002 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: 1.753E-014 atm-m3/mole (1.776E-009 Pa-m3/mole)

VP: 1.94E-015 mm Hg (source: MPBPVP)

WS: 0.0604 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.00 (KowWin est)

Log Kaw used: -5.242 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.242

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4832

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3418 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3650 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3532

Biowin6 (MITI Non-Linear Model): 0.9909

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.4442

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): 2E-012 Pa (1.5E-014 mm Hg)

Log Koa (Koawin est ): 11.242

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

Mackay model : 1.5E+006

Octanol/air (Koa) model: 0.0429

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.774

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 72.1030 E-12 cm3/molecule-sec

Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.780 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):

1 (Junge-Pankow, Mackay avg)

0.774 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 448.5 L/kg (MCI method)

Log Koc: 2.652 (MCI method)

Koc : 1949 L/kg (Kow method)

Log Koc: 3.290 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.252 (BCF = 178.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9981 days (HL = 0.01004 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.027 (BCF = 10.65)

Log BAF Arnot-Gobas method (upper trophic) = 1.027 (BAF = 10.65)

log Kow used: 6.00 (estimated)

Volatilization from Water:

Henry LC: 1.4E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8517 hours (354.9 days)

Half-Life from Model Lake : 9.308E+004 hours (3878 days)

Removal In Wastewater Treatment:

Total removal: 92.15 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.39 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 0.425 3.1 1000

Water 26.4 208 1000

Soil 72.8 416 1000

Sediment 0.339 1.87e+003 0

Persistence Time: 298 hr

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