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CAS Number:

SMILES : CC(=O)OC2CC1C(C)(C)CCCC12C

CHEM :

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 4.01

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

Boiling Pt (deg C): 245.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.022 (Modified Grain method)

VP (Pa, 25 deg C) : 2.93 (Modified Grain method)

Subcooled liquid VP: 0.0331 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 14.68

log Kow used: 4.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21.265 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 5.80E-004 atm-m3/mole (5.87E+001 Pa-m3/mole)

Group Method: 1.34E-004 atm-m3/mole (1.36E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.147E-004 atm-m3/mole (4.202E+001 Pa-m3/mole)

VP: 0.022 mm Hg (source: MPBPVP)

WS: 14.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.01 (KowWin est)

Log Kaw used: -1.625 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.635

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4537

Biowin2 (Non-Linear Model) : 0.6582

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4504 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4664 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6709

Biowin6 (MITI Non-Linear Model): 0.6137

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3800

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): 4.41 Pa (0.0331 mm Hg)

Log Koa (Koawin est ): 5.635

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

Mackay model : 6.8E-007

Octanol/air (Koa) model: 1.06E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.46E-005

Mackay model : 5.44E-005

Octanol/air (Koa) model: 8.47E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.5045 E-12 cm3/molecule-sec

Half-Life = 1.425 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.103 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.95E-005 (Junge-Pankow, Mackay avg)

8.47E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 757.5 L/kg (MCI method)

Log Koc: 2.879 (MCI method)

Koc : 1196 L/kg (Kow method)

Log Koc: 3.078 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.252E-001 L/mol-sec

Kb Half-Life at pH 8: 64.059 days

Kb Half-Life at pH 7: 1.754 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.310 (BCF = 204.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1643 days (HL = 0.685 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.358 (BCF = 227.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.358 (BAF = 227.9)

log Kow used: 4.01 (estimated)

Volatilization from Water:

Henry LC: 0.000134 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.816 hours

Half-Life from Model Lake : 206.9 hours (8.62 days)

Removal In Wastewater Treatment:

Total removal: 34.16 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 29.48 percent

Total to Air: 4.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.67 34.2 1000

Water 14.2 900 1000

Soil 83.6 1.8e+003 1000

Sediment 0.592 8.1e+003 0

Persistence Time: 927 hr

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