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CAS Number: 302776-68-7
SMILES : CCCCCCOC(=O)c1ccccc1C(=O)c2c(cc(cc2)N(CC)CC)O
CHEM :
MOL FOR: C24 H31 N1 O4
MOL WT : 397.52
------------------------------ 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) = 6.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.5E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.33E-009 (Modified Grain method)
Subcooled liquid VP: 2.62E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.5E-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): 0.008191
log Kow used: 6.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.39589 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-010 atm-m3/mole (1.92E-005 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: 1.596E-009 atm-m3/mole (1.618E-004 Pa-m3/mole)
VP: 2.5E-011 mm Hg (source: MPBPVP)
WS: 0.00819 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.54 (KowWin est)
Log Kaw used: -8.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.652
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7583
Biowin2 (Non-Linear Model) : 0.8205
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5384 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5017 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3751
Biowin6 (MITI Non-Linear Model): 0.1075
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4206
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): 3.49E-007 Pa (2.62E-009 mm Hg)
Log Koa (Koawin est ): 14.652
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59
Octanol/air (Koa) model: 110
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 225.2403 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.570 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.766E+004 L/kg (MCI method)
Log Koc: 4.442 (MCI method)
Koc : 5.946E+004 L/kg (Kow method)
Log Koc: 4.774 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.399 (BCF = 2507 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7937 days (HL = 0.1608 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.603 (BCF = 40.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.605 (BAF = 40.29)
log Kow used: 6.54 (estimated)
Volatilization from Water:
Henry LC: 1.89E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.176E+006 hours (2.573E+005 days)
Half-Life from Model Lake : 6.738E+007 hours (2.807E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.49 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.71 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 0.0367 1.14 1000
Water 13.1 900 1000
Soil 69.2 1.8e+003 1000
Sediment 17.7 8.1e+003 0
Persistence Time: 1.34e+003 hr