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CAS Number: 69734-70-9
SMILES : CC1=CC(=O)C2=C(C1(=O))C(=C(C(=O)C2=CNCCC(C)C)O)C(C)C
CHEM :
MOL FOR: C20 H25 N1 O4
MOL WT : 343.43
------------------------------ 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) = 2.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 508.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.41E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.25E-010 (Modified Grain method)
Subcooled liquid VP: 1.04E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.38E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 43.25
log Kow used: 2.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0072 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Quinones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-015 atm-m3/mole (1.37E-010 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: 9.832E-015 atm-m3/mole (9.962E-010 Pa-m3/mole)
VP: 9.41E-013 mm Hg (source: MPBPVP)
WS: 43.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (KowWin est)
Log Kaw used: -13.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9171
Biowin2 (Non-Linear Model) : 0.2691
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5572 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4583 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2500
Biowin6 (MITI Non-Linear Model): 0.0337
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8542
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): 1.39E-008 Pa (1.04E-010 mm Hg)
Log Koa (Koawin est ): 15.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 216
Octanol/air (Koa) model: 1.65E+003
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 = 129.9705 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.988 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.085000 E-17 cm3/molecule-sec
Half-Life = 0.371 Days (at 7E11 mol/cm3)
Half-Life = 8.915 Hrs
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 : 9475 L/kg (MCI method)
Log Koc: 3.977 (MCI method)
Koc : 618.6 L/kg (Kow method)
Log Koc: 2.791 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.363 (BCF = 23.09 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0857 days (HL = 0.8209 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.552 (BCF = 35.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.552 (BAF = 35.69)
log Kow used: 2.57 (estimated)
Volatilization from Water:
Henry LC: 1.35E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.037E+011 hours (3.349E+010 days)
Half-Life from Model Lake : 8.768E+012 hours (3.653E+011 days)
Removal In Wastewater Treatment:
Total removal: 3.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.21 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 0.000115 1.62 1000
Water 10.3 900 1000
Soil 84 1.8e+003 1000
Sediment 5.68 8.1e+003 0
Persistence Time: 1.95e+003 hr