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CAS Number: 4911-54-0
SMILES : CCOC(=O)CCC(=C)C
CHEM :
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 162.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.22 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 296 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 368.6
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.95 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.36E-004 atm-m3/mole (6.44E+001 Pa-m3/mole)
Group Method: 2.08E-004 atm-m3/mole (2.11E+001 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: 1.127E-003 atm-m3/mole (1.142E+002 Pa-m3/mole)
VP: 2.22 mm Hg (source: MPBPVP)
WS: 369 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -1.585 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8540
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0251 (weeks )
Biowin4 (Primary Survey Model) : 3.8715 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7943
Biowin6 (MITI Non-Linear Model): 0.9047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7797
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): 269 Pa (2.02 mm Hg)
Log Koa (Koawin est ): 4.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-008
Octanol/air (Koa) model: 5.31E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.02E-007
Mackay model : 8.91E-007
Octanol/air (Koa) model: 4.25E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.7026 E-12 cm3/molecule-sec
Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.346 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):
6.47E-007 (Junge-Pankow, Mackay avg)
4.25E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.22 L/kg (MCI method)
Log Koc: 1.734 (MCI method)
Koc : 240.2 L/kg (Kow method)
Log Koc: 2.381 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.480 (BCF = 30.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0571 days (HL = 0.08768 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.336 (BCF = 21.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.336 (BAF = 21.67)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.573 hours
Half-Life from Model Lake : 149.9 hours (6.245 days)
Removal In Wastewater Treatment:
Total removal: 12.70 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.71 percent
Total to Air: 8.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.998 3.89 1000
Water 30.7 360 1000
Soil 68.1 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 292 hr