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CAS Number: 816-94-4

SMILES : CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN(C)(C

)(C)

CHEM :

MOL FOR: C44 H89 N1 O8 P1

MOL WT : 791.18

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 11.77

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

Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method)

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

Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.01E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 7.574e-010

log Kow used: 11.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.9118e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 5.07E-021 atm-m3/mole (5.14E-016 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: 2.447E-001 atm-m3/mole (2.479E+004 Pa-m3/mole)

VP: 1.78E-010 mm Hg (source: MPBPVP)

WS: 7.57E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 11.77 (KowWin est)

Log Kaw used: -18.683 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.453

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9361

Biowin2 (Non-Linear Model) : 0.9739

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3279 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7023 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7670

Biowin6 (MITI Non-Linear Model): 0.5725

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4786

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.01E-007 Pa (7.58E-010 mm Hg)

Log Koa (Koawin est ): 30.453

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

Mackay model : 29.7

Octanol/air (Koa) model: 6.97E+017

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 111.1640 E-12 cm3/molecule-sec

Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.155 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.615E+009 L/kg (MCI method)

Log Koc: 9.208 (MCI method)

Koc : 2.091E+007 L/kg (Kow method)

Log Koc: 7.320 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec

Kb Half-Life at pH 8: 96.126 days

Kb Half-Life at pH 7: 2.632 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5050 days (HL = 3.199 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9036)

Log BAF Arnot-Gobas method (upper trophic) = 0.048 (BAF = 1.117)

log Kow used: 11.77 (estimated)

Volatilization from Water:

Henry LC: 5.07E-021 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.248E+017 hours (1.353E+016 days)

Half-Life from Model Lake : 3.543E+018 hours (1.476E+017 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 3.37e-011 2.31 1000

Water 7.47 900 1000

Soil 69.9 1.8e+003 1000

Sediment 22.6 8.1e+003 0

Persistence Time: 2.35e+003 hr

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