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CAS Number: 42134-50-9

SMILES : CCCCCC1OC1C=O

CHEM : 3-pentyloxirane-2-carbaldehyde

MOL FOR: C8 H14 O2

MOL WT : 142.20

------------------------------ 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) = 2.26

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

Boiling Pt (deg C): 199.48 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.37 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 49.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 954.2

log Kow used: 2.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18055 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Epoxides, mono

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

Bond Method : 3.23E-006 atm-m3/mole (3.27E-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: 7.255E-005 atm-m3/mole (7.351E+000 Pa-m3/mole)

VP: 0.37 mm Hg (source: MPBPVP)

WS: 954 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (KowWin est)

Log Kaw used: -3.879 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.139

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7255

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1969 (weeks )

Biowin4 (Primary Survey Model) : 4.0985 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9249

Biowin6 (MITI Non-Linear Model): 0.9266

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4870

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): 45.2 Pa (0.339 mm Hg)

Log Koa (Koawin est ): 6.139

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

Mackay model : 6.64E-008

Octanol/air (Koa) model: 3.38E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.4E-006

Mackay model : 5.31E-006

Octanol/air (Koa) model: 2.7E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.6689 E-12 cm3/molecule-sec

Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.639 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.85E-006 (Junge-Pankow, Mackay avg)

2.7E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 71.66 L/kg (Kow method)

Log Koc: 1.855 (Kow method)

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

Total Ka (acid-catalyzed) at 25 deg C : 9.708E-006 L/mol-sec

Ka Half-Life at pH 7: 2.262E+004 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.161 (BCF = 14.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5812 days (HL = 0.2623 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.214 (BCF = 16.37)

Log BAF Arnot-Gobas method (upper trophic) = 1.214 (BAF = 16.37)

log Kow used: 2.26 (estimated)

Volatilization from Water:

Henry LC: 3.23E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 217.4 hours (9.057 days)

Half-Life from Model Lake : 2471 hours (103 days)

Removal In Wastewater Treatment:

Total removal: 2.75 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.47 percent

Total to Air: 0.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.14 9.28 1000

Water 39.8 360 1000

Soil 58.9 720 1000

Sediment 0.0897 3.24e+003 0

Persistence Time: 371 hr

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