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CAS Number: 25635-12-5
SMILES : n1cc(C(=O)OCC=C)ccc1
CHEM :
MOL FOR: C9 H9 N1 O2
MOL WT : 163.18
------------------------------ 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) = 1.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0289 (Modified Grain method)
VP (Pa, 25 deg C) : 3.86 (Modified Grain method)
Subcooled liquid VP: 0.0412 mm Hg (25 deg C, Mod-Grain method)
: 5.5 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3565
log Kow used: 1.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66693 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.97E-008 atm-m3/mole (6.04E-003 Pa-m3/mole)
Group Method: 2.81E-008 atm-m3/mole (2.85E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.741E-006 atm-m3/mole (1.764E-001 Pa-m3/mole)
VP: 0.0289 mm Hg (source: MPBPVP)
WS: 3.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.49 (KowWin est)
Log Kaw used: -5.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.102
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6895
Biowin2 (Non-Linear Model) : 0.9582
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7646 (weeks )
Biowin4 (Primary Survey Model) : 3.8225 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6378
Biowin6 (MITI Non-Linear Model): 0.6893
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0727
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.49 Pa (0.0412 mm Hg)
Log Koa (Koawin est ): 7.102
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-007
Octanol/air (Koa) model: 3.1E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.97E-005
Mackay model : 4.37E-005
Octanol/air (Koa) model: 0.000248
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.9140 E-12 cm3/molecule-sec
Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.598 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.17E-005 (Junge-Pankow, Mackay avg)
0.000248 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 109.8 L/kg (MCI method)
Log Koc: 2.041 (MCI method)
Koc : 72.45 L/kg (Kow method)
Log Koc: 1.860 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec
Kb Half-Life at pH 8: 74.060 days
Kb Half-Life at pH 7: 2.028 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.647 (BCF = 4.437 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7754 days (HL = 0.01677 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.302 (BCF = 2.004)
Log BAF Arnot-Gobas method (upper trophic) = 0.302 (BAF = 2.004)
log Kow used: 1.49 (estimated)
Volatilization from Water:
Henry LC: 2.81E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.662E+004 hours (1109 days)
Half-Life from Model Lake : 2.905E+005 hours (1.21E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 0.283 6.56 1000
Water 22.9 360 1000
Soil 76.7 720 1000
Sediment 0.142 3.24e+003 0
Persistence Time: 576 hr