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CAS Number: 6124-79-4
SMILES : CC1=CC(=O)OC1
CHEM :
MOL FOR: C5 H6 O2
MOL WT : 98.10
------------------------------ 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) = 0.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 198.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.392 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 52.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.124e+005
log Kow used: 0.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27248 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.54E-005 atm-m3/mole (7.64E+000 Pa-m3/mole)
Group Method: 1.44E-005 atm-m3/mole (1.46E+000 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: 4.502E-007 atm-m3/mole (4.561E-002 Pa-m3/mole)
VP: 0.392 mm Hg (source: MPBPVP)
WS: 1.12E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.03 (KowWin est)
Log Kaw used: -2.511 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.541
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8750
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1226 (weeks )
Biowin4 (Primary Survey Model) : 3.9352 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7903
Biowin6 (MITI Non-Linear Model): 0.9187
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7348
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): 47.9 Pa (0.359 mm Hg)
Log Koa (Koawin est ): 2.541
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.27E-008
Octanol/air (Koa) model: 8.53E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.26E-006
Mackay model : 5.01E-006
Octanol/air (Koa) model: 6.82E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.5074 E-12 cm3/molecule-sec
Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.074 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):
3.64E-006 (Junge-Pankow, Mackay avg)
6.82E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.39 L/kg (MCI method)
Log Koc: 1.017 (MCI method)
Koc : 7.518 L/kg (Kow method)
Log Koc: 0.876 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1008 days (HL = 0.007928 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9202)
Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9202)
log Kow used: 0.03 (estimated)
Volatilization from Water:
Henry LC: 1.44E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.28 hours (1.72 days)
Half-Life from Model Lake : 533.4 hours (22.22 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.401 2.55 1000
Water 40.1 360 1000
Soil 59.4 720 1000
Sediment 0.091 3.24e+003 0
Persistence Time: 348 hr