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CAS Number: 20069-09-4
SMILES : O=C2C=CCCN2C(=O)C=Cc1cc(OC)c(OC)c(OC)c1
CHEM :
MOL FOR: C17 H19 N1 O5
MOL WT : 317.34
------------------------------ 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) = 1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 492.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 208.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.81E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 6.42E-008 (Modified Grain method)
Subcooled liquid VP: 4.31E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.74E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1030
log Kow used: 1.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80.967 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-013 atm-m3/mole (2.28E-008 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: 1.950E-013 atm-m3/mole (1.976E-008 Pa-m3/mole)
VP: 4.81E-010 mm Hg (source: MPBPVP)
WS: 1.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (KowWin est)
Log Kaw used: -11.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.176
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9922
Biowin2 (Non-Linear Model) : 0.9948
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3235 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6212 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4356
Biowin6 (MITI Non-Linear Model): 0.1441
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4064
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): 5.75E-006 Pa (4.31E-008 mm Hg)
Log Koa (Koawin est ): 12.176
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.522
Octanol/air (Koa) model: 0.368
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.95
Mackay model : 0.977
Octanol/air (Koa) model: 0.967
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 247.2357 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 249.8958 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.187500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.963 (Junge-Pankow, Mackay avg)
0.967 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 575.3 L/kg (MCI method)
Log Koc: 2.760 (MCI method)
Koc : 43.47 L/kg (Kow method)
Log Koc: 1.638 (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 = 0.420 (BCF = 2.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7801 days (HL = 0.1659 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.334 (BCF = 2.157)
Log BAF Arnot-Gobas method (upper trophic) = 0.334 (BAF = 2.157)
log Kow used: 1.14 (estimated)
Volatilization from Water:
Henry LC: 2.25E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.635E+009 hours (1.931E+008 days)
Half-Life from Model Lake : 5.057E+010 hours (2.107E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 4.99e-005 0.959 1000
Water 12.4 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.393 8.1e+003 0
Persistence Time: 1.8e+003 hr