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CAS Num: 004313-03-5

SMILES : O=CC=CC=CCC

CHEM : 2,4-Heptadienal, (E,E)-

MOL FOR: C7 H10 O1

MOL WT : 110.16

------------------------------ 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) = 1.86

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

Boiling Pt (deg C): 167.83 (Adapted Stein & Brown method)

Melting Pt (deg C): -44.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.424 (Modified Grain method)

VP (Pa, 25 deg C) : 56.6 (Modified Grain method)

MP (exp database): 84.5 deg C

Subcooled liquid VP: 1.58 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2805

log Kow used: 1.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12045 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 : 9.40E-005 atm-m3/mole (9.52E+000 Pa-m3/mole)

Group Method: 1.41E-005 atm-m3/mole (1.43E+000 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: 2.191E-005 atm-m3/mole (2.220E+000 Pa-m3/mole)

VP: 0.424 mm Hg (source: MPBPVP)

WS: 2.81E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.86 (KowWin est)

Log Kaw used: -2.415 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.275

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0882

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2764 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1545 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8704

Biowin6 (MITI Non-Linear Model): 0.9341

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2932

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): 211 Pa (1.58 mm Hg)

Log Koa (Koawin est ): 4.275

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

Mackay model : 1.42E-008

Octanol/air (Koa) model: 4.62E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.14E-007

Mackay model : 1.14E-006

Octanol/air (Koa) model: 3.7E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 66.2593 E-12 cm3/molecule-sec

Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.937 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec

Half-Life = 1.360 Days (at 7E11 mol/cm3)

Half-Life = 32.650 Hrs

Fraction sorbed to airborne particulates (phi):

8.27E-007 (Junge-Pankow, Mackay avg)

3.7E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.85 L/kg (MCI method)

Log Koc: 1.036 (MCI method)

Koc : 53.04 L/kg (Kow method)

Log Koc: 1.725 (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 = 0.894 (BCF = 7.834 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3027 days (HL = 0.4981 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.904 (BCF = 8.017)

Log BAF Arnot-Gobas method (upper trophic) = 0.904 (BAF = 8.017)

log Kow used: 1.86 (estimated)

Volatilization from Water:

Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 44.65 hours (1.861 days)

Half-Life from Model Lake : 575.1 hours (23.96 days)

Removal In Wastewater Treatment:

Total removal: 2.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 percent

Total to Air: 0.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.749 3.46 1000

Water 37.8 208 1000

Soil 61.4 416 1000

Sediment 0.0808 1.87e+003 0

Persistence Time: 236 hr

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