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CAS Number: 211238-85-6

SMILES : CC(C(=O)OCCC(C)CCC=C(C)C)O

CHEM :

MOL FOR: C13 H24 O3

MOL WT : 228.33

------------------------------ 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) = 3.51

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

Boiling Pt (deg C): 300.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0166 (Modified Grain method)

Subcooled liquid VP: 0.000133 mm Hg (25 deg C, Mod-Grain method)

: 0.0177 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 100.4

log Kow used: 3.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 367.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.83E-004 atm-m3/mole (4.89E+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: 3.711E-007 atm-m3/mole (3.760E-002 Pa-m3/mole)

VP: 0.000124 mm Hg (source: MPBPVP)

WS: 100 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.51 (KowWin est)

Log Kaw used: -1.705 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.215

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9718

Biowin2 (Non-Linear Model) : 0.9931

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9948 (weeks )

Biowin4 (Primary Survey Model) : 3.8767 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6419

Biowin6 (MITI Non-Linear Model): 0.7328

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5211

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): 0.0177 Pa (0.000133 mm Hg)

Log Koa (Koawin est ): 5.215

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

Mackay model : 0.000169

Octanol/air (Koa) model: 4.03E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00607

Mackay model : 0.0134

Octanol/air (Koa) model: 3.22E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.4995 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.303 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00971 (Junge-Pankow, Mackay avg)

3.22E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 72.18 L/kg (MCI method)

Log Koc: 1.858 (MCI method)

Koc : 245.2 L/kg (Kow method)

Log Koc: 2.390 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.482E-001 L/mol-sec

Kb Half-Life at pH 8: 8.460 days

Kb Half-Life at pH 7: 84.602 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.985 (BCF = 96.65 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0713 days (HL = 0.08486 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.517 (BCF = 32.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.517 (BAF = 32.85)

log Kow used: 3.51 (estimated)

Volatilization from Water:

Henry LC: 0.000483 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.374 hours

Half-Life from Model Lake : 163.5 hours (6.813 days)

Removal In Wastewater Treatment:

Total removal: 27.69 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 12.03 percent

Total to Air: 15.50 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.191 0.514 1000

Water 32.3 360 1000

Soil 67.4 720 1000

Sediment 0.154 3.24e+003 0

Persistence Time: 238 hr

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