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CAS Number:

SMILES : O=C1CC2(C)CCCC(C)(C)C2=C1

CHEM :

MOL FOR: C12 H18 O1

MOL WT : 178.28

------------------------------ 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) = 3.53

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

Boiling Pt (deg C): 250.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0209 (Modified Grain method)

VP (Pa, 25 deg C) : 2.79 (Modified Grain method)

Subcooled liquid VP: 0.0417 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 54.75

log Kow used: 3.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 27.517 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 6.83E-005 atm-m3/mole (6.92E+000 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: 8.955E-005 atm-m3/mole (9.073E+000 Pa-m3/mole)

VP: 0.0209 mm Hg (source: MPBPVP)

WS: 54.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.53 (KowWin est)

Log Kaw used: -2.554 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.084

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3016

Biowin2 (Non-Linear Model) : 0.0316

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3585 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2614 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5211

Biowin6 (MITI Non-Linear Model): 0.5108

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0166

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): 5.56 Pa (0.0417 mm Hg)

Log Koa (Koawin est ): 6.084

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

Mackay model : 5.4E-007

Octanol/air (Koa) model: 2.98E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.95E-005

Mackay model : 4.32E-005

Octanol/air (Koa) model: 2.38E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 83.5024 E-12 cm3/molecule-sec

Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.537 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

3.13E-005 (Junge-Pankow, Mackay avg)

2.38E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 369.3 L/kg (MCI method)

Log Koc: 2.567 (MCI method)

Koc : 1184 L/kg (Kow method)

Log Koc: 3.073 (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 = 1.993 (BCF = 98.44 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1792 days (HL = 1.511 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.357 (BCF = 227.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.357 (BAF = 227.6)

log Kow used: 3.53 (estimated)

Volatilization from Water:

Henry LC: 6.83E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12.81 hours

Half-Life from Model Lake : 251.7 hours (10.49 days)

Removal In Wastewater Treatment:

Total removal: 16.54 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 13.32 percent

Total to Air: 3.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.205 3.02 1000

Water 17 900 1000

Soil 82.5 1.8e+003 1000

Sediment 0.349 8.1e+003 0

Persistence Time: 902 hr

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