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CAS Num: 008015-91-6

SMILES : C(=Cc1ccccc1)C=O

CHEM : Oils, cinnamon


MOL WT : 132.16

------------------------------ 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) = 1.82

Log Kow (Exper. database match) = 1.90

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

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

Boiling Pt (deg C): 226.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 0.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0337 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.49 (Mean VP of Antoine & Grain methods)

MP (exp database): -7.5 deg C

BP (exp database): 246 deg C

VP (exp database): 2.89E-02 mm Hg (3.85E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2150

log Kow used: 1.90 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1420 mg/L (25 deg C)

Exper. Ref: VALVANI,SC ET AL. (1981)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3373.9 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: 3.38E-007 atm-m3/mole (3.42E-002 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: 2.726E-006 atm-m3/mole (2.762E-001 Pa-m3/mole)

VP: 0.0337 mm Hg (source: MPBPVP)

WS: 2.15E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.90 (exp database)

Log Kaw used: -4.184 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.084

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0973

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9514 (weeks )

Biowin4 (Primary Survey Model) : 3.8586 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7838

Biowin6 (MITI Non-Linear Model): 0.8920

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5526

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): 3.85 Pa (0.0289 mm Hg)

Log Koa (Koawin est ): 6.084

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

Mackay model : 7.79E-007

Octanol/air (Koa) model: 2.98E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.81E-005

Mackay model : 6.23E-005

Octanol/air (Koa) model: 2.38E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.8872 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 40.4712 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.171 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):

4.52E-005 (Junge-Pankow, Mackay avg)

2.38E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 36.82 L/kg (MCI method)

Log Koc: 1.566 (MCI method)

Koc : 55.82 L/kg (Kow method)

Log Koc: 1.747 (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 = 0.921 (BCF = 8.33 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5469 days (HL = 0.2839 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.915 (BCF = 8.229)

Log BAF Arnot-Gobas method (upper trophic) = 0.915 (BAF = 8.229)

log Kow used: 1.90 (expkow database)

Volatilization from Water:

Henry LC: 3.38E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1993 hours (83.02 days)

Half-Life from Model Lake : 2.183E+004 hours (909.7 days)

Removal In Wastewater Treatment:

Total removal: 2.18 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.07 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.527 5.13 1000

Water 31.8 360 1000

Soil 67.6 720 1000

Sediment 0.107 3.24e+003 0

Persistence Time: 426 hr

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