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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