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CAS Number: 1658-42-0
SMILES : n1c(CC(=O)OC)cccc1
CHEM :
MOL FOR: C8 H9 N1 O2
MOL WT : 151.17
------------------------------ 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) = 0.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.084 (Modified Grain method)
VP (Pa, 25 deg C) : 11.2 (Modified Grain method)
Subcooled liquid VP: 0.0975 mm Hg (25 deg C, Mod-Grain method)
: 13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.587e+005
log Kow used: 0.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5426e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-008 atm-m3/mole (1.88E-003 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: 6.459E-008 atm-m3/mole (6.544E-003 Pa-m3/mole)
VP: 0.084 mm Hg (source: MPBPVP)
WS: 2.59E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.89 (KowWin est)
Log Kaw used: -6.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7499
Biowin2 (Non-Linear Model) : 0.9798
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7163 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7713 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5502
Biowin6 (MITI Non-Linear Model): 0.6279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0659
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): 13 Pa (0.0975 mm Hg)
Log Koa (Koawin est ): 7.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E-007
Octanol/air (Koa) model: 2.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.34E-006
Mackay model : 1.85E-005
Octanol/air (Koa) model: 0.000201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.1208 E-12 cm3/molecule-sec
Half-Life = 9.543 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 114.513 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.34E-005 (Junge-Pankow, Mackay avg)
0.000201 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.03 L/kg (MCI method)
Log Koc: 1.771 (MCI method)
Koc : 33.74 L/kg (Kow method)
Log Koc: 1.528 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec
Kb Half-Life at pH 8: 37.401 days
Kb Half-Life at pH 7: 1.024 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1609 days (HL = 0.006904 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.027 (BCF = 1.063)
Log BAF Arnot-Gobas method (upper trophic) = 0.027 (BAF = 1.063)
log Kow used: 0.89 (estimated)
Volatilization from Water:
Henry LC: 1.85E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.891E+004 hours (1621 days)
Half-Life from Model Lake : 4.246E+005 hours (1.769E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.159 229 1000
Water 20.8 900 1000
Soil 79 1.8e+003 1000
Sediment 0.0981 8.1e+003 0
Persistence Time: 1.44e+003 hr