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CAS Number: 30649-97-9

SMILES : CC1(C2CC=C(C1C2)C(=O)OC)C

CHEM :

MOL FOR: C11 H16 O2

MOL WT : 180.25

------------------------------ 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) = 3.32

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

Boiling Pt (deg C): 223.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0886 (Modified Grain method)

VP (Pa, 25 deg C) : 11.8 (Modified Grain method)

Subcooled liquid VP: 0.103 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 80.54

log Kow used: 3.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 123.53 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.82E-004 atm-m3/mole (1.84E+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: 2.609E-004 atm-m3/mole (2.644E+001 Pa-m3/mole)

VP: 0.0886 mm Hg (source: MPBPVP)

WS: 80.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.32 (KowWin est)

Log Kaw used: -2.128 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.448

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6520

Biowin2 (Non-Linear Model) : 0.9430

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7289 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6632 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6590

Biowin6 (MITI Non-Linear Model): 0.6150

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2003

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): 13.7 Pa (0.103 mm Hg)

Log Koa (Koawin est ): 5.448

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

Mackay model : 2.18E-007

Octanol/air (Koa) model: 6.89E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.89E-006

Mackay model : 1.75E-005

Octanol/air (Koa) model: 5.51E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.3443 E-12 cm3/molecule-sec

Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.737 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):

1.27E-005 (Junge-Pankow, Mackay avg)

5.51E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 293.1 L/kg (MCI method)

Log Koc: 2.467 (MCI method)

Koc : 496.5 L/kg (Kow method)

Log Koc: 2.696 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec

Kb Half-Life at pH 8: 10.614 years

Kb Half-Life at pH 7: 106.143 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.856 (BCF = 71.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3389 days (HL = 0.4582 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.009 (BCF = 102.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.009 (BAF = 102.2)

log Kow used: 3.32 (estimated)

Volatilization from Water:

Henry LC: 0.000182 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.689 hours

Half-Life from Model Lake : 174.6 hours (7.277 days)

Removal In Wastewater Treatment:

Total removal: 16.63 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.01 percent

Total to Air: 7.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.243 2.48 1000

Water 16.4 900 1000

Soil 83 1.8e+003 1000

Sediment 0.272 8.1e+003 0

Persistence Time: 762 hr

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