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CAS Number: 18507-89-6
SMILES : c12ncc(C(=O)OCC)c(O)c1cc(OCCCCCCCCCC)c(OCC)c2
CHEM :
MOL FOR: C24 H35 N1 O5
MOL WT : 417.55
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 521.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.74E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8.98E-010 (Modified Grain method)
Subcooled liquid VP: 8.83E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-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): 0.0005194
log Kow used: 7.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0541e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.59E-011 atm-m3/mole (4.65E-006 Pa-m3/mole)
Group Method: 1.65E-011 atm-m3/mole (1.68E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.129E-009 atm-m3/mole (7.224E-004 Pa-m3/mole)
VP: 6.74E-012 mm Hg (source: MPBPVP)
WS: 0.000519 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.80 (KowWin est)
Log Kaw used: -8.727 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.527
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2110
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6551 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9373 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8378
Biowin6 (MITI Non-Linear Model): 0.7676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8878
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): 1.18E-007 Pa (8.83E-010 mm Hg)
Log Koa (Koawin est ): 16.527
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 25.5
Octanol/air (Koa) model: 8.26E+003
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 = 131.4030 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.977 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 2.937E+005 L/kg (MCI method)
Log Koc: 5.468 (MCI method)
Koc : 2.835E+005 L/kg (Kow method)
Log Koc: 5.453 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.135 (BCF = 1366 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9036 days (HL = 0.1249 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.659 (BCF = 4.557)
Log BAF Arnot-Gobas method (upper trophic) = 0.666 (BAF = 4.635)
log Kow used: 7.80 (estimated)
Volatilization from Water:
Henry LC: 4.59E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.606E+007 hours (1.086E+006 days)
Half-Life from Model Lake : 2.843E+008 hours (1.185E+007 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.0446 1.95 1000
Water 8.98 900 1000
Soil 56.7 1.8e+003 1000
Sediment 34.2 8.1e+003 0
Persistence Time: 1.74e+003 hr