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CAS Number: 2082-81-7
SMILES : O=C(OCCCCOC(=O)C(=C)C)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 1,4-butanediyl ester
MOL FOR: C12 H18 O4
MOL WT : 226.27
------------------------------ 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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -46.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000187 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0249 (Modified Grain method)
MP (exp database): 226.28 deg C
BP (exp database): 132-134 @ 4 mm Hg deg C
Subcooled liquid VP: 0.0269 mm Hg (25 deg C, Mod-Grain method)
: 3.59 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 60.01
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 189.57 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.67E-007 atm-m3/mole (6.76E-002 Pa-m3/mole)
Group Method: 7.39E-007 atm-m3/mole (7.48E-002 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: 9.278E-007 atm-m3/mole (9.400E-002 Pa-m3/mole)
VP: 0.000187 mm Hg (source: MPBPVP)
WS: 60 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -4.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.754
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9882
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9796 (weeks )
Biowin4 (Primary Survey Model) : 3.9792 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9497
Biowin6 (MITI Non-Linear Model): 0.9403
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8305
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): 3.59 Pa (0.0269 mm Hg)
Log Koa (Koawin est ): 7.754
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-007
Octanol/air (Koa) model: 1.39E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.02E-005
Mackay model : 6.69E-005
Octanol/air (Koa) model: 0.00111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7543 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.002 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
4.86E-005 (Junge-Pankow, Mackay avg)
0.00111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 77.29 L/kg (MCI method)
Log Koc: 1.888 (MCI method)
Koc : 361.7 L/kg (Kow method)
Log Koc: 2.558 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.454E-003 L/mol-sec
Kb Half-Life at pH 8: 4.027 years
Kb Half-Life at pH 7: 40.268 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.772 (BCF = 59.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6753 days (HL = 0.02112 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.953 (BCF = 8.968)
Log BAF Arnot-Gobas method (upper trophic) = 0.953 (BAF = 8.968)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 7.39E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1193 hours (49.72 days)
Half-Life from Model Lake : 1.314E+004 hours (547.7 days)
Removal In Wastewater Treatment:
Total removal: 7.71 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.53 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.418 4.01 1000
Water 28.9 360 1000
Soil 70.5 720 1000
Sediment 0.144 3.24e+003 0
Persistence Time: 437 hr