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CAS Number: 22414-70-6

SMILES : O=CC(=C)C(C)CC(C)(C)C

CHEM :

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.50

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

Boiling Pt (deg C): 177.01 (Adapted Stein & Brown method)

Melting Pt (deg C): -33.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 149 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 74.8

log Kow used: 3.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 591.95 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 : 3.07E-004 atm-m3/mole (3.11E+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: 3.039E-003 atm-m3/mole (3.079E+002 Pa-m3/mole)

VP: 1.12 mm Hg (source: MPBPVP)

WS: 74.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.50 (KowWin est)

Log Kaw used: -1.901 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.401

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7748

Biowin2 (Non-Linear Model) : 0.9981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6685 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6684 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7450

Biowin6 (MITI Non-Linear Model): 0.8428

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0192

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): 135 Pa (1.01 mm Hg)

Log Koa (Koawin est ): 5.401

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

Mackay model : 2.23E-008

Octanol/air (Koa) model: 6.18E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.05E-007

Mackay model : 1.78E-006

Octanol/air (Koa) model: 4.94E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.8224 E-12 cm3/molecule-sec

Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.306 Hrs

Ozone Reaction:

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

Half-Life = 6.297 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

1.29E-006 (Junge-Pankow, Mackay avg)

4.94E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.99 L/kg (MCI method)

Log Koc: 1.531 (MCI method)

Koc : 428.3 L/kg (Kow method)

Log Koc: 2.632 (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 = 1.975 (BCF = 94.42 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1016 days (HL = 1.264 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.311 (BCF = 204.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.311 (BAF = 204.6)

log Kow used: 3.50 (estimated)

Volatilization from Water:

Henry LC: 0.000307 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.636 hours

Half-Life from Model Lake : 143.8 hours (5.992 days)

Removal In Wastewater Treatment:

Total removal: 23.24 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 12.11 percent

Total to Air: 10.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.91 6.33 1000

Water 38 900 1000

Soil 60 1.8e+003 1000

Sediment 0.134 8.1e+003 0

Persistence Time: 314 hr

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