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CAS Number: 2807-54-7


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:


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

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