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CAS Number: 250588-57-9
SMILES : CCCCCCCCCCCCCCCCCCN(H)(C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C40 H86 N1 O4 P1
MOL WT : 676.11
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 14.77
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): 1.24e-011
log Kow used: 14.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7611e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.64E-017 atm-m3/mole (5.72E-012 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: 1.277E+001 atm-m3/mole (1.294E+006 Pa-m3/mole)
VP: 1.78E-010 mm Hg (source: MPBPVP)
WS: 1.24E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 14.77 (KowWin est)
Log Kaw used: -14.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.407
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6425
Biowin2 (Non-Linear Model) : 0.0519
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3017 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4104 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4721
Biowin6 (MITI Non-Linear Model): 0.2318
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3803
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 ): 29.407
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 29.7
Octanol/air (Koa) model: 6.27E+016
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 = 116.1629 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.105 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 : 7.848E+009 L/kg (MCI method)
Log Koc: 9.895 (MCI method)
Koc : 1.291E+009 L/kg (Kow method)
Log Koc: 9.111 (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 v3.01):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.1869 days (HL = 1538 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8941)
Log BAF Arnot-Gobas method (upper trophic) = 0.802 (BAF = 6.345)
log Kow used: 14.77 (estimated)
Volatilization from Water:
Henry LC: 5.64E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.699E+013 hours (1.125E+012 days)
Half-Life from Model Lake : 2.945E+014 hours (1.227E+013 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 4.75e-007 2.21 1000
Water 11.2 900 1000
Soil 88.7 1.8e+003 1000
Sediment 0.178 8.1e+003 0
Persistence Time: 1.85e+003 hr