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CAS Number: 2806-84-0

SMILES : COCCC=O

CHEM :

MOL FOR: C4 H8 O2

MOL WT : 88.11

------------------------------ 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) = -0.44

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

Boiling Pt (deg C): 109.88 (Adapted Stein & Brown method)

Melting Pt (deg C): -61.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 24.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.26E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.99e+005

log Kow used: -0.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)

Group Method: 1.34E-007 atm-m3/mole (1.36E-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: 9.461E-006 atm-m3/mole (9.586E-001 Pa-m3/mole)

VP: 24.4 mm Hg (source: MPBPVP)

WS: 2.99E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.44 (KowWin est)

Log Kaw used: -4.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.927

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6429

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0181 (weeks )

Biowin4 (Primary Survey Model) : 3.9075 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9621

Biowin6 (MITI Non-Linear Model): 0.9706

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6738

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): 3.07E+003 Pa (23 mm Hg)

Log Koa (Koawin est ): 3.927

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

Mackay model : 9.78E-010

Octanol/air (Koa) model: 2.07E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.53E-008

Mackay model : 7.83E-008

Octanol/air (Koa) model: 1.66E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.2612 E-12 cm3/molecule-sec

Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.775 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.68E-008 (Junge-Pankow, Mackay avg)

1.66E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 2.301 L/kg (Kow method)

Log Koc: 0.362 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3816 days (HL = 0.04153 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9172)

Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9172)

log Kow used: -0.44 (estimated)

Volatilization from Water:

Henry LC: 1.34E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4102 hours (170.9 days)

Half-Life from Model Lake : 4.483E+004 hours (1868 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.616 5.55 1000

Water 45.2 360 1000

Soil 54.1 720 1000

Sediment 0.0846 3.24e+003 0

Persistence Time: 374 hr

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