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CAS Num: 000110-17-8

SMILES : O=C(O)C=CC(=O)O

CHEM : 2-Butenedioic acid (E)-

MOL FOR: C4 H4 O4

MOL WT : 116.07

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.05

Log Kow (Exper. database match) = -0.48

Exper. Ref: SANGSTER (1994)

Log Kow (Exper. database match) = 0.46

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 285.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 84.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.43E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.26E-009 (Modified Grain method)

MP (exp database): 287 dec deg C

BP (exp database): 522 deg C

VP (exp database): 1.54E-04 mm Hg (2.05E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.0601 mm Hg (25 deg C, exp database VP )

: 8.01 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.042e+005

log Kow used: 0.46 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.41e+005 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 7000 mg/L (25 deg C)

Exper. Ref: US EPA (1981)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.2661e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.35E-012 atm-m3/mole (1.37E-007 Pa-m3/mole)

Group Method: 8.48E-014 atm-m3/mole (8.59E-009 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: 1.382E-017 atm-m3/mole (1.400E-012 Pa-m3/mole)

VP: 9.43E-012 mm Hg (source: MPBPVP)

WS: 1.04E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.46 (exp database)

Log Kaw used: -10.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.718

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8377

Biowin2 (Non-Linear Model) : 0.9338

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6719 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4514 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7415

Biowin6 (MITI Non-Linear Model): 0.8177

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0626

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): 8.01 Pa (0.0601 mm Hg)

Log Koa (Koawin est ): 10.718

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.74E-007

Octanol/air (Koa) model: 0.0128

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.35E-005

Mackay model : 2.99E-005

Octanol/air (Koa) model: 0.506

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.9490 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 8.8800 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.346 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.205 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

2.17E-005 (Junge-Pankow, Mackay avg)

0.506 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.33 L/kg (MCI method)

Log Koc: 0.865 (MCI method)

Koc : 2.571 L/kg (Kow method)

Log Koc: 0.410 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7350 days (HL = 0.1841 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.066 (BCF = 1.164)

Log BAF Arnot-Gobas method (upper trophic) = 0.066 (BAF = 1.164)

log Kow used: 0.46 (expkow database)

Volatilization from Water:

Henry LC: 8.48E-014 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.438E+009 hours (3.099E+008 days)

Half-Life from Model Lake : 8.115E+010 hours (3.381E+009 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.0673 29.3 1000

Water 29.4 208 1000

Soil 70.5 416 1000

Sediment 0.059 1.87e+003 0

Persistence Time: 405 hr

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