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CAS Number: 2807-54-7
SMILES : O=C(OCC=C)C=CC(=O)OCC=C
CHEM : 2-Butenedioic acid (E)-, di-2-propenyl ester
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ 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) = 2.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -52.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0819 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 108-110 @ 3 mm Hg deg C
VP (exp database): 6.83E-03 mm Hg (9.11E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 151.2
log Kow used: 2.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1596.7 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 : 2.39E-007 atm-m3/mole (2.42E-002 Pa-m3/mole)
Group Method: 2.56E-008 atm-m3/mole (2.60E-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: 1.398E-004 atm-m3/mole (1.417E+001 Pa-m3/mole)
VP: 0.0819 mm Hg (source: MPBPVP)
WS: 151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.90 (KowWin est)
Log Kaw used: -5.010 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.910
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0025
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0460 (weeks )
Biowin4 (Primary Survey Model) : 4.0226 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9642
Biowin6 (MITI Non-Linear Model): 0.9448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6436
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): 0.911 Pa (0.00683 mm Hg)
Log Koa (Koawin est ): 7.910
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.29E-006
Octanol/air (Koa) model: 2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000119
Mackay model : 0.000263
Octanol/air (Koa) model: 0.00159
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.4978 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 63.4288 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.054 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.024 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.487500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.575000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 11.057 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 10.681 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000191 (Junge-Pankow, Mackay avg)
0.00159 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.59 L/kg (MCI method)
Log Koc: 1.500 (MCI method)
Koc : 250 L/kg (Kow method)
Log Koc: 2.398 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.221E+000 L/mol-sec
Kb Half-Life at pH 8: 3.612 days
Kb Half-Life at pH 7: 36.120 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.584 (BCF = 38.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8293 days (HL = 0.01481 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.791 (BCF = 6.183)
Log BAF Arnot-Gobas method (upper trophic) = 0.791 (BAF = 6.183)
log Kow used: 2.90 (estimated)
Volatilization from Water:
Henry LC: 2.56E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.204E+004 hours (1335 days)
Half-Life from Model Lake : 3.496E+005 hours (1.457E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.93 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.81 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 0.202 2.99 1000
Water 29.4 360 1000
Soil 70.3 720 1000
Sediment 0.0926 3.24e+003 0
Persistence Time: 494 hr