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CAS Num: 004996-48-9

SMILES : o1c(C(=O)OCCCCC)ccc1

CHEM :

MOL FOR: C10 H14 O3

MOL WT : 182.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.91

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

Boiling Pt (deg C): 239.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0449 (Modified Grain method)

VP (Pa, 25 deg C) : 5.99 (Modified Grain method)

Subcooled liquid VP: 0.0465 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 174.2

log Kow used: 2.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 363.31 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.08E-004 atm-m3/mole (1.09E+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: 6.180E-005 atm-m3/mole (6.262E+000 Pa-m3/mole)

VP: 0.0449 mm Hg (source: MPBPVP)

WS: 174 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.91 (KowWin est)

Log Kaw used: -2.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.265

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9434

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2350 (weeks )

Biowin4 (Primary Survey Model) : 4.0829 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7365

Biowin6 (MITI Non-Linear Model): 0.8593

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4283

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): 6.2 Pa (0.0465 mm Hg)

Log Koa (Koawin est ): 5.265

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

Mackay model : 4.84E-007

Octanol/air (Koa) model: 4.52E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.75E-005

Mackay model : 3.87E-005

Octanol/air (Koa) model: 3.61E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.0726 E-12 cm3/molecule-sec

Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.730 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.81E-005 (Junge-Pankow, Mackay avg)

3.61E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 406.6 L/kg (MCI method)

Log Koc: 2.609 (MCI method)

Koc : 294.5 L/kg (Kow method)

Log Koc: 2.469 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.397E-002 L/mol-sec

Kb Half-Life at pH 8: 95.539 days

Kb Half-Life at pH 7: 2.616 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.590 (BCF = 38.91 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0511 days (HL = 0.08891 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.404 (BCF = 25.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.404 (BAF = 25.35)

log Kow used: 2.91 (estimated)

Volatilization from Water:

Henry LC: 0.000108 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.695 hours

Half-Life from Model Lake : 208 hours (8.669 days)

Removal In Wastewater Treatment:

Total removal: 9.89 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.73 percent

Total to Air: 5.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.6 13.5 1000

Water 22 360 1000

Soil 76.1 720 1000

Sediment 0.365 3.24e+003 0

Persistence Time: 423 hr

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