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CAS Number:

SMILES : CCCC(C)COC(=O)CC

CHEM :

MOL FOR: C9 H18 O2

MOL WT : 158.24

------------------------------ 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) = 3.25

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

Boiling Pt (deg C): 178.41 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 139 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 117.8

log Kow used: 3.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 242.04 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 9.60E-004 atm-m3/mole (9.73E+001 Pa-m3/mole)

Group Method: 1.07E-003 atm-m3/mole (1.08E+002 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: 1.838E-003 atm-m3/mole (1.863E+002 Pa-m3/mole)

VP: 1.04 mm Hg (source: MPBPVP)

WS: 118 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.25 (KowWin est)

Log Kaw used: -1.406 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.656

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8464

Biowin2 (Non-Linear Model) : 0.9922

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9897 (weeks )

Biowin4 (Primary Survey Model) : 3.8484 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7333

Biowin6 (MITI Non-Linear Model): 0.8889

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7073

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): 126 Pa (0.947 mm Hg)

Log Koa (Koawin est ): 4.656

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

Mackay model : 2.38E-008

Octanol/air (Koa) model: 1.11E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.58E-007

Mackay model : 1.9E-006

Octanol/air (Koa) model: 8.89E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.1264 E-12 cm3/molecule-sec

Half-Life = 1.316 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.794 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.38E-006 (Junge-Pankow, Mackay avg)

8.89E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 103.4 L/kg (MCI method)

Log Koc: 2.015 (MCI method)

Koc : 454.1 L/kg (Kow method)

Log Koc: 2.657 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.560E-002 L/mol-sec

Kb Half-Life at pH 8: 144.272 days

Kb Half-Life at pH 7: 3.950 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.809 (BCF = 64.39 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0649 days (HL = 0.08613 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.481 (BCF = 30.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.481 (BAF = 30.29)

log Kow used: 3.25 (estimated)

Volatilization from Water:

Henry LC: 0.00107 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.972 hours

Half-Life from Model Lake : 127 hours (5.291 days)

Removal In Wastewater Treatment:

Total removal: 35.80 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 7.06 percent

Total to Air: 28.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 9.67 31.6 1000

Water 32 360 1000

Soil 58.1 720 1000

Sediment 0.191 3.24e+003 0

Persistence Time: 218 hr

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