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CAS Number: 329925-33-9

SMILES : O=C1CCCCCCCC=CCC(C)CCO1

CHEM :

MOL FOR: C15 H26 O2

MOL WT : 238.37

------------------------------ 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) = 4.81

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

Boiling Pt (deg C): 361.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.89E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00919 (Modified Grain method)

Subcooled liquid VP: 7E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00934 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.148

log Kow used: 4.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.648 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.04E-003 atm-m3/mole (2.06E+002 Pa-m3/mole)

Group Method: 2.56E-004 atm-m3/mole (2.60E+001 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: 1.006E-005 atm-m3/mole (1.019E+000 Pa-m3/mole)

VP: 6.89E-005 mm Hg (source: MPBPVP)

WS: 2.15 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.81 (KowWin est)

Log Kaw used: -1.079 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.889

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8082

Biowin2 (Non-Linear Model) : 0.9760

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8126 (weeks )

Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5692

Biowin6 (MITI Non-Linear Model): 0.5993

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3794

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): 0.00933 Pa (7E-005 mm Hg)

Log Koa (Koawin est ): 5.889

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

Mackay model : 0.000321

Octanol/air (Koa) model: 1.9E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0115

Mackay model : 0.0251

Octanol/air (Koa) model: 1.52E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 72.4725 E-12 cm3/molecule-sec

Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.771 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec

Half-Life = 0.057 Days (at 7E11 mol/cm3)

Half-Life = 1.375 Hrs

Fraction sorbed to airborne particulates (phi):

0.0183 (Junge-Pankow, Mackay avg)

1.52E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4200 L/kg (MCI method)

Log Koc: 3.623 (MCI method)

Koc : 3312 L/kg (Kow method)

Log Koc: 3.520 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.839 (BCF = 690.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0133 days (HL = 0.9697 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.582 (BCF = 381.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.583 (BAF = 383.1)

log Kow used: 4.81 (estimated)

Volatilization from Water:

Henry LC: 0.000256 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.106 hours

Half-Life from Model Lake : 185.2 hours (7.715 days)

Removal In Wastewater Treatment:

Total removal: 72.21 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 68.76 percent

Total to Air: 2.85 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.143 0.991 1000

Water 18.3 360 1000

Soil 79.1 720 1000

Sediment 2.38 3.24e+003 0

Persistence Time: 432 hr

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