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CAS Number: 79189-81-4
SMILES : CC=C(C)C(=O)OC1c2c(c(ccc2)OC(=O)NC)OC1(C)C
CHEM : [2,2-dimethyl-7-(methylcarbamoyloxy)-3H-1-benzofuran-3-yl] (Z)-2-meth
ylbut-2-enoate
MOL FOR: C17 H21 N1 O5
MOL WT : 319.36
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.92E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000522 (Modified Grain method)
Subcooled liquid VP: 2.67E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00356 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 22.03
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.595 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.02E-012 atm-m3/mole (5.09E-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: 7.477E-008 atm-m3/mole (7.576E-003 Pa-m3/mole)
VP: 3.92E-006 mm Hg (source: MPBPVP)
WS: 22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -9.688 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.768
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7972
Biowin2 (Non-Linear Model) : 0.9835
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3167 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7332 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3483
Biowin6 (MITI Non-Linear Model): 0.2045
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1271
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): 0.00356 Pa (2.67E-005 mm Hg)
Log Koa (Koawin est ): 12.768
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000843
Octanol/air (Koa) model: 1.44
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0295
Mackay model : 0.0632
Octanol/air (Koa) model: 0.991
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.3192 E-12 cm3/molecule-sec
Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.093 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.0463 (Junge-Pankow, Mackay avg)
0.991 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 246.5 L/kg (MCI method)
Log Koc: 2.392 (MCI method)
Koc : 333.4 L/kg (Kow method)
Log Koc: 2.523 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.615E+000 L/mol-sec
Kb Half-Life at pH 8: 3.068 days
Kb Half-Life at pH 7: 30.677 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.701 (BCF = 50.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5833 days (HL = 0.02611 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.019 (BCF = 10.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.019 (BAF = 10.44)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 5.02E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.084E+008 hours (8.684E+006 days)
Half-Life from Model Lake : 2.274E+009 hours (9.474E+007 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 4.08e-005 1.97 1000
Water 13.9 900 1000
Soil 85.9 1.8e+003 1000
Sediment 0.197 8.1e+003 0
Persistence Time: 1.73e+003 hr