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CAS Number: 623-30-3

SMILES : O=CC=Cc(occ1)c1

CHEM : 2-Propenal, 3-(2-furanyl)-

MOL FOR: C7 H6 O2

MOL WT : 122.12

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

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 v1.67 estimate) = 1.19

Log Kow (Exper. database match) = 1.15

Exper. Ref: POMONA (1987)

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

Boiling Pt (deg C): 192.92 (Adapted Stein & Brown method)

Melting Pt (deg C): -6.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.252 (Modified Grain method)

VP (Pa, 25 deg C) : 33.7 (Modified Grain method)

MP (exp database): 54 deg C

BP (exp database): 135 @ 14 mm Hg deg C

Subcooled liquid VP: 0.467 mm Hg (25 deg C, Mod-Grain method)

: 62.3 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.027e+004

log Kow used: 1.15 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 34067 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 1.60E-006 atm-m3/mole (1.62E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.943E-006 atm-m3/mole (3.995E-001 Pa-m3/mole)

VP: 0.252 mm Hg (source: MPBPVP)

WS: 1.03E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.15 (exp database)

Log Kaw used: -4.184 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.334

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9740

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9516 (weeks )

Biowin4 (Primary Survey Model) : 3.8682 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7972

Biowin6 (MITI Non-Linear Model): 0.8967

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5253

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): 62.3 Pa (0.467 mm Hg)

Log Koa (Koawin est ): 5.334

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

Mackay model : 4.82E-008

Octanol/air (Koa) model: 5.3E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.74E-006

Mackay model : 3.85E-006

Octanol/air (Koa) model: 4.24E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 74.1303 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 76.7143 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.8E-006 (Junge-Pankow, Mackay avg)

4.24E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 20.2 L/kg (MCI method)

Log Koc: 1.305 (MCI method)

Koc : 21.47 L/kg (Kow method)

Log Koc: 1.332 (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 = 0.426 (BCF = 2.665 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6106 days (HL = 0.2452 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.351 (BCF = 2.246)

Log BAF Arnot-Gobas method (upper trophic) = 0.351 (BAF = 2.246)

log Kow used: 1.15 (expkow database)

Volatilization from Water:

Henry LC: 1.6E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 405.5 hours (16.9 days)

Half-Life from Model Lake : 4516 hours (188.2 days)

Removal In Wastewater Treatment:

Total removal: 1.99 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.417 3.39 1000

Water 35.9 360 1000

Soil 63.5 720 1000

Sediment 0.0962 3.24e+003 0

Persistence Time: 391 hr

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