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CAS Number: 9176-12-1

SMILES : CCCC1CC(=C(O1)C)C(=O)OCC

CHEM :

MOL FOR: C11 H18 O3

MOL WT : 198.26

------------------------------ 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) = 2.76

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

Boiling Pt (deg C): 257.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0126 (Modified Grain method)

VP (Pa, 25 deg C) : 1.68 (Modified Grain method)

Subcooled liquid VP: 0.0178 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 197.5

log Kow used: 2.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1711.5 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ethers

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

Bond Method : 2.89E-005 atm-m3/mole (2.93E+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: 1.664E-005 atm-m3/mole (1.686E+000 Pa-m3/mole)

VP: 0.0126 mm Hg (source: MPBPVP)

WS: 198 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.76 (KowWin est)

Log Kaw used: -2.928 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.688

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4800

Biowin2 (Non-Linear Model) : 0.6992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8926 (weeks )

Biowin4 (Primary Survey Model) : 3.7809 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6492

Biowin6 (MITI Non-Linear Model): 0.6445

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5094

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.37 Pa (0.0178 mm Hg)

Log Koa (Koawin est ): 5.688

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

Mackay model : 1.26E-006

Octanol/air (Koa) model: 1.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.57E-005

Mackay model : 0.000101

Octanol/air (Koa) model: 9.57E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 66.7704 E-12 cm3/molecule-sec

Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.922 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec

Half-Life = 0.031 Days (at 7E11 mol/cm3)

Half-Life = 44.639 Min

Fraction sorbed to airborne particulates (phi):

7.34E-005 (Junge-Pankow, Mackay avg)

9.57E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 82.45 L/kg (MCI method)

Log Koc: 1.916 (MCI method)

Koc : 197.5 L/kg (Kow method)

Log Koc: 2.296 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec

Kb Half-Life at pH 8: 11.238 years

Kb Half-Life at pH 7: 112.381 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.486 (BCF = 30.62 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0652 days (HL = 0.08605 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.334 (BCF = 21.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.334 (BAF = 21.59)

log Kow used: 2.76 (estimated)

Volatilization from Water:

Henry LC: 2.89E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 29.96 hours (1.248 days)

Half-Life from Model Lake : 444.9 hours (18.54 days)

Removal In Wastewater Treatment:

Total removal: 5.58 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.95 percent

Total to Air: 1.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0844 0.623 1000

Water 28.2 360 1000

Soil 71.6 720 1000

Sediment 0.146 3.24e+003 0

Persistence Time: 406 hr

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