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CAS Number: 140923-17-7
SMILES : Cc1ccc(cc1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
CHEM :
MOL FOR: C18 H28 N2 O3
MOL WT : 320.44
------------------------------ 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) = 3.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.07E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.76E-006 (Modified Grain method)
Subcooled liquid VP: 7.82E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.22
log Kow used: 3.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 172.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.47E-010 atm-m3/mole (4.53E-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: 6.602E-010 atm-m3/mole (6.689E-005 Pa-m3/mole)
VP: 2.07E-008 mm Hg (source: MPBPVP)
WS: 13.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (KowWin est)
Log Kaw used: -7.738 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9394
Biowin2 (Non-Linear Model) : 0.9391
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3153 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7160 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2434
Biowin6 (MITI Non-Linear Model): 0.0102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3476
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): 0.000104 Pa (7.82E-007 mm Hg)
Log Koa (Koawin est ): 11.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0288
Octanol/air (Koa) model: 0.0287
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.51
Mackay model : 0.697
Octanol/air (Koa) model: 0.697
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.5523 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.397 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.603 (Junge-Pankow, Mackay avg)
0.697 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5822 L/kg (MCI method)
Log Koc: 3.765 (MCI method)
Koc : 433.7 L/kg (Kow method)
Log Koc: 2.637 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec
Kb Half-Life at pH 8: 2.070E+004 years
Kb Half-Life at pH 7: 2.070E+005 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.867 (BCF = 73.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7881 days (HL = 0.01629 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.867 (BCF = 7.366)
Log BAF Arnot-Gobas method (upper trophic) = 0.867 (BAF = 7.366)
log Kow used: 3.33 (estimated)
Volatilization from Water:
Henry LC: 4.47E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.345E+006 hours (9.769E+004 days)
Half-Life from Model Lake : 2.558E+007 hours (1.066E+006 days)
Removal In Wastewater Treatment:
Total removal: 9.71 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.55 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 0.00722 4.79 1000
Water 10.9 900 1000
Soil 85.4 1.8e+003 1000
Sediment 3.69 8.1e+003 0
Persistence Time: 1.86e+003 hr