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CAS Number: 25924-78-1
SMILES : O(CO1)c(ccc2C=CC=CC(=O)N(CC3)CC3)c1c2
CHEM : Pyrrolidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (E,
E)- (9CI)
MOL FOR: C16 H17 N1 O3
MOL WT : 271.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 406.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.65E-005 (Modified Grain method)
Subcooled liquid VP: 5.74E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000765 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 33.37
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.641 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-012 atm-m3/mole (1.47E-007 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: 2.931E-009 atm-m3/mole (2.970E-004 Pa-m3/mole)
VP: 2.74E-007 mm Hg (source: MPBPVP)
WS: 33.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -10.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0923
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4291 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8160 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5701
Biowin6 (MITI Non-Linear Model): 0.4704
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5562
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): 0.000765 Pa (5.74E-006 mm Hg)
Log Koa (Koawin est ): 13.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00392
Octanol/air (Koa) model: 6.56
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.124
Mackay model : 0.239
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.2135 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.392 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec
Half-Life = 0.118 Days (at 7E11 mol/cm3)
Half-Life = 2.830 Hrs
Fraction sorbed to airborne particulates (phi):
0.181 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 814.7 L/kg (MCI method)
Log Koc: 2.911 (MCI method)
Koc : 574.9 L/kg (Kow method)
Log Koc: 2.760 (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 = 1.777 (BCF = 59.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2384 days (HL = 0.5776 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.993 (BCF = 98.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.993 (BAF = 98.32)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 1.45E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.651E+008 hours (2.771E+007 days)
Half-Life from Model Lake : 7.256E+009 hours (3.023E+008 days)
Removal In Wastewater Treatment:
Total removal: 7.80 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 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 1.27e-005 1.4 1000
Water 12 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.54 8.1e+003 0
Persistence Time: 1.82e+003 hr