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CAS Number:

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

CHEM :

MOL FOR: C12 H20 O1

MOL WT : 180.29

------------------------------ 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) = 4.08

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

Boiling Pt (deg C): 232.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -14.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.105 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 17.91

log Kow used: 4.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 30.566 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.94E-004 atm-m3/mole (1.97E+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: 1.391E-003 atm-m3/mole (1.409E+002 Pa-m3/mole)

VP: 0.105 mm Hg (source: MPBPVP)

WS: 17.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.08 (KowWin est)

Log Kaw used: -2.101 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.181

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6685

Biowin2 (Non-Linear Model) : 0.4989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7783 (weeks )

Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3067

Biowin6 (MITI Non-Linear Model): 0.2039

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2406

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): 13.3 Pa (0.1 mm Hg)

Log Koa (Koawin est ): 6.181

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

Mackay model : 2.25E-007

Octanol/air (Koa) model: 3.72E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.13E-006

Mackay model : 1.8E-005

Octanol/air (Koa) model: 2.98E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.8878 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 64.5478 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 48.628120 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.566 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.559 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.31E-005 (Junge-Pankow, Mackay avg)

2.98E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 416.4 L/kg (MCI method)

Log Koc: 2.619 (MCI method)

Koc : 2385 L/kg (Kow method)

Log Koc: 3.377 (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 = 2.361 (BCF = 229.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3314 days (HL = 2.145 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.720 (BCF = 525.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.722 (BAF = 526.7)

log Kow used: 4.08 (estimated)

Volatilization from Water:

Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.422 hours

Half-Life from Model Lake : 171.7 hours (7.156 days)

Removal In Wastewater Treatment:

Total removal: 38.46 percent

Total biodegradation: 0.33 percent

Total sludge adsorption: 32.45 percent

Total to Air: 5.67 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.081 0.498 1000

Water 21.2 360 1000

Soil 78.3 720 1000

Sediment 0.359 3.24e+003 0

Persistence Time: 398 hr

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