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CAS Number: 6203-18-5

SMILES : O=CC=Cc(ccc(N(C)C)c1)c1

CHEM : 2-Propenal, 3- 4-(dimethylamino)phenyl -

MOL FOR: C11 H13 N1 O1

MOL WT : 175.23

------------------------------ 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) = 2.00

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

Boiling Pt (deg C): 278.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 48.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00374 (Modified Grain method)

VP (Pa, 25 deg C) : 0.498 (Modified Grain method)

Subcooled liquid VP: 0.00618 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1147

log Kow used: 2.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11992 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 2.55E-008 atm-m3/mole (2.58E-003 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: 7.518E-007 atm-m3/mole (7.618E-002 Pa-m3/mole)

VP: 0.00374 mm Hg (source: MPBPVP)

WS: 1.15E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.00 (KowWin est)

Log Kaw used: -5.982 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.982

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7435

Biowin2 (Non-Linear Model) : 0.9958

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5795 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5036 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5635

Biowin6 (MITI Non-Linear Model): 0.4868

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8041

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.824 Pa (0.00618 mm Hg)

Log Koa (Koawin est ): 7.982

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

Mackay model : 3.64E-006

Octanol/air (Koa) model: 2.36E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000131

Mackay model : 0.000291

Octanol/air (Koa) model: 0.00188

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 238.5836 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 241.1676 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.538 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.532 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]

Fraction sorbed to airborne particulates (phi):

0.000211 (Junge-Pankow, Mackay avg)

0.00188 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 19.87 L/kg (MCI method)

Log Koc: 1.298 (MCI method)

Koc : 54.56 L/kg (Kow method)

Log Koc: 1.737 (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 v3.01):

Log BCF from regression-based method = 0.984 (BCF = 9.632 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5838 days (HL = 0.2607 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.783)

Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.783)

log Kow used: 2.00 (estimated)

Volatilization from Water:

Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.039E+004 hours (1266 days)

Half-Life from Model Lake : 3.317E+005 hours (1.382E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.15 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 0.057 1.07 1000

Water 35.6 900 1000

Soil 64.3 1.8e+003 1000

Sediment 0.102 8.1e+003 0

Persistence Time: 798 hr

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