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CAS Num: 017369-61-8

SMILES : O=C1C=C(C)C(C)C(CC)(C)C1C

CHEM :

MOL FOR: C12 H20 O1

MOL WT : 180.29

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.94

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

Boiling Pt (deg C): 246.82 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0344 (Modified Grain method)

VP (Pa, 25 deg C) : 4.58 (Modified Grain method)

Subcooled liquid VP: 0.0504 mm Hg (25 deg C, Mod-Grain method)

: 6.72 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 23.5

log Kow used: 3.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.84 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 : 1.55E-004 atm-m3/mole (1.57E+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: 3.473E-004 atm-m3/mole (3.519E+001 Pa-m3/mole)

VP: 0.0344 mm Hg (source: MPBPVP)

WS: 23.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.94 (KowWin est)

Log Kaw used: -2.198 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.138

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4846

Biowin2 (Non-Linear Model) : 0.1509

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5661 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4120 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4437

Biowin6 (MITI Non-Linear Model): 0.2404

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2565

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): 6.72 Pa (0.0504 mm Hg)

Log Koa (Koawin est ): 6.138

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

Mackay model : 4.46E-007

Octanol/air (Koa) model: 3.37E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.61E-005

Mackay model : 3.57E-005

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

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.7029 E-12 cm3/molecule-sec

Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.515 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

2.59E-005 (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 : 365.1 L/kg (MCI method)

Log Koc: 2.562 (MCI method)

Koc : 1995 L/kg (Kow method)

Log Koc: 3.300 (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 v3.00):

Log BCF from regression-based method = 2.269 (BCF = 185.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1081 days (HL = 1.283 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.533 (BCF = 340.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.533 (BAF = 341.1)

log Kow used: 3.94 (estimated)

Volatilization from Water:

Henry LC: 0.000155 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.442 hours

Half-Life from Model Lake : 182.9 hours (7.619 days)

Removal In Wastewater Treatment:

Total removal: 31.81 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 26.35 percent

Total to Air: 5.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.147 1.67 1000

Water 15.8 900 1000

Soil 83.8 1.8e+003 1000

Sediment 0.321 8.1e+003 0

Persistence Time: 816 hr

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