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CAS Number: 1271488-66-4

SMILES : CCCCCC1C(CCC1(=O))C(=O)OC

CHEM :

MOL FOR: C12 H20 O3

MOL WT : 212.29

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.48

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

Boiling Pt (deg C): 294.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00112 (Modified Grain method)

VP (Pa, 25 deg C) : 0.149 (Modified Grain method)

Subcooled liquid VP: 0.00257 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 285.9

log Kow used: 2.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 500.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.78E-007 atm-m3/mole (3.83E-002 Pa-m3/mole)

Group Method: 4.77E-008 atm-m3/mole (4.83E-003 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: 1.094E-006 atm-m3/mole (1.109E-001 Pa-m3/mole)

VP: 0.00112 mm Hg (source: MPBPVP)

WS: 286 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.48 (KowWin est)

Log Kaw used: -4.811 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.291

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9359

Biowin2 (Non-Linear Model) : 0.9958

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1461 (weeks )

Biowin4 (Primary Survey Model) : 4.0173 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8049

Biowin6 (MITI Non-Linear Model): 0.8386

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0820

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): 0.343 Pa (0.00257 mm Hg)

Log Koa (Koawin est ): 7.291

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

Mackay model : 8.75E-006

Octanol/air (Koa) model: 4.8E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000316

Mackay model : 0.0007

Octanol/air (Koa) model: 0.000384

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.5142 E-12 cm3/molecule-sec

Half-Life = 0.689 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.273 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000508 (Junge-Pankow, Mackay avg)

0.000384 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 84.76 L/kg (MCI method)

Log Koc: 1.928 (MCI method)

Koc : 267.2 L/kg (Kow method)

Log Koc: 2.427 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.366E-004 L/mol-sec

Kb Half-Life at pH 8: 160.802 years

Kb Half-Life at pH 7: 1608.021 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.306 (BCF = 20.22 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4198 days (HL = 0.03803 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.991 (BCF = 9.797)

Log BAF Arnot-Gobas method (upper trophic) = 0.991 (BAF = 9.797)

log Kow used: 2.48 (estimated)

Volatilization from Water:

Henry LC: 4.77E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.789E+004 hours (745.2 days)

Half-Life from Model Lake : 1.952E+005 hours (8135 days)

Removal In Wastewater Treatment:

Total removal: 3.04 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.94 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.539 16.5 1000

Water 23.1 360 1000

Soil 76.3 720 1000

Sediment 0.121 3.24e+003 0

Persistence Time: 592 hr

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