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CAS Number: 752-56-7
SMILES : c12N(CC(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)COC(=O)CCC)C3=NC(=O)NC(=O)C
3=Nc1cc(C)c(C)c2
CHEM :
MOL FOR: C33 H44 N4 O10
MOL WT : 656.74
------------------------------ 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) = 5.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 820.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.71E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.29E-018 (Modified Grain method)
Subcooled liquid VP: 8.79E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002018
log Kow used: 5.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00016894 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.23E-020 atm-m3/mole (6.31E-015 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: 7.322E-018 atm-m3/mole (7.419E-013 Pa-m3/mole)
VP: 1.71E-020 mm Hg (source: MPBPVP)
WS: 0.00202 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.30 (KowWin est)
Log Kaw used: -17.594 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.894
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2409
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1590 (months )
Biowin4 (Primary Survey Model) : 3.6790 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5764
Biowin6 (MITI Non-Linear Model): 0.1518
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0331
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): 1.17E-014 Pa (8.79E-017 mm Hg)
Log Koa (Koawin est ): 22.894
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E+008
Octanol/air (Koa) model: 1.92E+010
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 = 234.5712 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.547 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 : 5.17E+007 L/kg (MCI method)
Log Koc: 7.713 (MCI method)
Koc : 4535 L/kg (Kow method)
Log Koc: 3.657 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.778E-001 L/mol-sec
Kb Half-Life at pH 8: 28.879 days
Kb Half-Life at pH 7: 288.786 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.791 (BCF = 61.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.4558 days (HL = 3.501e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.088 (BCF = 12.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.088 (BAF = 12.25)
log Kow used: 5.30 (estimated)
Volatilization from Water:
Henry LC: 6.23E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.408E+016 hours (1.003E+015 days)
Half-Life from Model Lake : 2.627E+017 hours (1.095E+016 days)
Removal In Wastewater Treatment:
Total removal: 85.18 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.45 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 0.00306 1.09 1000
Water 1.15 1.44e+003 1000
Soil 38.2 2.88e+003 1000
Sediment 60.6 1.3e+004 0
Persistence Time: 5.78e+003 hr