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CAS Number: 85099-51-0
SMILES : O=C1C3(CC(NC(C3)(C)C)(C)C)OC2(N1CCC(=O)OCCCCCCCCCCCC)CCCCCCCCCCC2
CHEM : 7-Oxa-3,20-diazadispiro[5.1.11.2]heneicosane-20-propanoic acid, 2,2,4
,4-tetramethyl-21-oxo-, dodecyl ester
MOL FOR: C37 H68 N2 O4
MOL WT : 604.97
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 12.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 665.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.61E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.15E-013 (Modified Grain method)
Subcooled liquid VP: 1.41E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.837e-009
log Kow used: 12.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00011656 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-011 atm-m3/mole (1.54E-006 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: 1.635E-007 atm-m3/mole (1.657E-002 Pa-m3/mole)
VP: 1.61E-015 mm Hg (source: MPBPVP)
WS: 7.84E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.04 (KowWin est)
Log Kaw used: -9.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.247
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0230
Biowin2 (Non-Linear Model) : 0.0021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4139 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0982 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5889
Biowin6 (MITI Non-Linear Model): 0.1615
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9147
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): 1.88E-010 Pa (1.41E-012 mm Hg)
Log Koa (Koawin est ): 21.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.6E+004
Octanol/air (Koa) model: 4.34E+008
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 = 129.3270 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.992 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 : 1.804E+007 L/kg (MCI method)
Log Koc: 7.256 (MCI method)
Koc : 2.176E+007 L/kg (Kow method)
Log Koc: 7.338 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.200E-002 L/mol-sec
Kb Half-Life at pH 8: 0.998 years
Kb Half-Life at pH 7: 9.981 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.656 (BCF = 45.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9181 days (HL = 82.81 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.009 (BCF = 1.02)
Log BAF Arnot-Gobas method (upper trophic) = 2.416 (BAF = 260.7)
log Kow used: 12.04 (estimated)
Volatilization from Water:
Henry LC: 1.52E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.474E+007 hours (3.948E+006 days)
Half-Life from Model Lake : 1.034E+009 hours (4.306E+007 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 0.0181 1.98 1000
Water 6.1 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 0.26 3.89e+004 0
Persistence Time: 4.74e+003 hr