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CAS Number: 185740-18-5
SMILES : CCCCCCCCCCCCCCCCOCC(CN(CCCOC)C(=O)CCCCCCCCCCCCC)OCC(CO)O
CHEM :
MOL FOR: C40 H81 N1 O6
MOL WT : 672.10
------------------------------ 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) = 11.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 727.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.9E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-019 (Modified Grain method)
Subcooled liquid VP: 2.02E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.69E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.602e-008
log Kow used: 11.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5084e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-015 atm-m3/mole (1.35E-010 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: 5.465E-014 atm-m3/mole (5.537E-009 Pa-m3/mole)
VP: 9.9E-022 mm Hg (source: MPBPVP)
WS: 1.6E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.15 (KowWin est)
Log Kaw used: -13.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1300
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5503 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8513 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7460
Biowin6 (MITI Non-Linear Model): 0.5393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5602
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): 2.69E-016 Pa (2.02E-018 mm Hg)
Log Koa (Koawin est ): 24.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E+010
Octanol/air (Koa) model: 6.38E+011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.4482 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.976 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.489E+005 L/kg (MCI method)
Log Koc: 5.929 (MCI method)
Koc : 8.922E+005 L/kg (Kow method)
Log Koc: 5.950 (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 = 1.492 (BCF = 31.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6464 days (HL = 4.43 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.9541)
Log BAF Arnot-Gobas method (upper trophic) = 0.505 (BAF = 3.198)
log Kow used: 11.15 (estimated)
Volatilization from Water:
Henry LC: 1.33E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.141E+012 hours (4.755E+010 days)
Half-Life from Model Lake : 1.245E+013 hours (5.187E+011 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 0.0756 1.95 1000
Water 17 900 1000
Soil 82.8 1.8e+003 1000
Sediment 0.122 8.1e+003 0
Persistence Time: 1.12e+003 hr