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CAS Number: 41411-01-2

SMILES : CC(=C)C1CC(=O)CCC1(C)C=C

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) = 3.67

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

Boiling Pt (deg C): 243.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 29.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.054 (Modified Grain method)

VP (Pa, 25 deg C) : 7.21 (Modified Grain method)

Subcooled liquid VP: 0.0588 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 41.11

log Kow used: 3.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 134.62 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.83E-004 atm-m3/mole (1.86E+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: 3.081E-004 atm-m3/mole (3.122E+001 Pa-m3/mole)

VP: 0.054 mm Hg (source: MPBPVP)

WS: 41.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.67 (KowWin est)

Log Kaw used: -2.126 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.796

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4856

Biowin2 (Non-Linear Model) : 0.1546

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5706 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4149 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4705

Biowin6 (MITI Non-Linear Model): 0.3482

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7374

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): 7.84 Pa (0.0588 mm Hg)

Log Koa (Koawin est ): 5.796

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

Mackay model : 3.83E-007

Octanol/air (Koa) model: 1.53E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.38E-005

Mackay model : 3.06E-005

Octanol/air (Koa) model: 1.23E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.5131 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.373 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec

Half-Life = 0.833 Days (at 7E11 mol/cm3)

Half-Life = 20.003 Hrs

Fraction sorbed to airborne particulates (phi):

2.22E-005 (Junge-Pankow, Mackay avg)

1.23E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 393.5 L/kg (MCI method)

Log Koc: 2.595 (MCI method)

Koc : 1415 L/kg (Kow method)

Log Koc: 3.151 (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 = 2.089 (BCF = 122.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0586 days (HL = 0.8738 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.324 (BCF = 211)

Log BAF Arnot-Gobas method (upper trophic) = 2.324 (BAF = 211.1)

log Kow used: 3.67 (estimated)

Volatilization from Water:

Henry LC: 0.000183 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.634 hours

Half-Life from Model Lake : 173.4 hours (7.226 days)

Removal In Wastewater Treatment:

Total removal: 23.70 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 16.67 percent

Total to Air: 6.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.218 2.41 1000

Water 15.4 900 1000

Soil 84.1 1.8e+003 1000

Sediment 0.336 8.1e+003 0

Persistence Time: 805 hr

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