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CAS Number: 134454-31-2


CHEM : (E)-3-[(2R,3S)-3-pentyloxiran-2-yl]prop-2-enal

MOL FOR: C10 H16 O2

MOL WT : 168.24

------------------------------ 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) = 2.03

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

Boiling Pt (deg C): 243.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0393 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.24 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1153

log Kow used: 2.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3985 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Epoxides, mono

Vinyl/Allyl Ethers

Vinyl/Allyl Aldehydes

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

Bond Method : 3.77E-007 atm-m3/mole (3.82E-002 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: 7.545E-006 atm-m3/mole (7.645E-001 Pa-m3/mole)

VP: 0.0393 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: 2.03 (KowWin est)

Log Kaw used: -4.812 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.842

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7132

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1394 (weeks )

Biowin4 (Primary Survey Model) : 4.0610 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8598

Biowin6 (MITI Non-Linear Model): 0.8630

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3399

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): 5.05 Pa (0.0379 mm Hg)

Log Koa (Koawin est ): 6.842

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

Mackay model : 5.94E-007

Octanol/air (Koa) model: 1.71E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.14E-005

Mackay model : 4.75E-005

Octanol/air (Koa) model: 0.000136

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.2584 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 44.8424 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.037 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

3.45E-005 (Junge-Pankow, Mackay avg)

0.000136 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.45 L/kg (MCI method)

Log Koc: 1.189 (MCI method)

Koc : 53.47 L/kg (Kow method)

Log Koc: 1.728 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Ka (acid-catalyzed) at 25 deg C : 1.129E+003 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 2.646E+002 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 1.706 hours [cis-isomer]

Ka Half-Life at pH 7: 7.276 hours [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.008 (BCF = 10.18 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5219 days (HL = 0.3007 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.030 (BCF = 10.71)

Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.71)

log Kow used: 2.03 (estimated)

Volatilization from Water:

Henry LC: 3.77E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2016 hours (83.99 days)

Half-Life from Model Lake : 2.21E+004 hours (920.8 days)

Removal In Wastewater Treatment:

Total removal: 2.29 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.18 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 0.657 5.95 1000

Water 36.7 360 1000

Soil 62.5 720 1000

Sediment 0.0911 3.24e+003 0

Persistence Time: 399 hr

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