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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