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CAS Number:

SMILES : C1CCCC2CC2CCCCCCC(=O)OCCC1

CHEM :

MOL FOR: C17 H30 O2

MOL WT : 266.43

------------------------------ 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) = 6.88

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

Boiling Pt (deg C): 385.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.71E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00116 (Modified Grain method)

Subcooled liquid VP: 1.89E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00253 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.02566

log Kow used: 6.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.6459 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.80E-003 atm-m3/mole (1.82E+002 Pa-m3/mole)

Group Method: 2.68E-004 atm-m3/mole (2.72E+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: 1.190E-004 atm-m3/mole (1.206E+001 Pa-m3/mole)

VP: 8.71E-006 mm Hg (source: MPBPVP)

WS: 0.0257 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.88 (KowWin est)

Log Kaw used: -1.133 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.013

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7949

Biowin2 (Non-Linear Model) : 0.9646

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7506 (weeks )

Biowin4 (Primary Survey Model) : 3.6923 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5643

Biowin6 (MITI Non-Linear Model): 0.5824

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5934

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): 0.00252 Pa (1.89E-005 mm Hg)

Log Koa (Koawin est ): 8.013

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

Mackay model : 0.00119

Octanol/air (Koa) model: 2.53E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0412

Mackay model : 0.087

Octanol/air (Koa) model: 0.00202

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.9104 E-12 cm3/molecule-sec

Half-Life = 0.597 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.166 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0641 (Junge-Pankow, Mackay avg)

0.00202 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.522E+004 L/kg (MCI method)

Log Koc: 4.182 (MCI method)

Koc : 4.624E+004 L/kg (Kow method)

Log Koc: 4.665 (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 = 4.204 (BCF = 1.6e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1531 days (HL = 14.23 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.298 (BCF = 1987)

Log BAF Arnot-Gobas method (upper trophic) = 4.937 (BAF = 8.64e+004)

log Kow used: 6.88 (estimated)

Volatilization from Water:

Henry LC: 0.000268 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.232 hours

Half-Life from Model Lake : 193.9 hours (8.081 days)

Removal In Wastewater Treatment:

Total removal: 93.79 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.98 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.46 14.3 1000

Water 18 360 1000

Soil 74.6 720 1000

Sediment 5.88 3.24e+003 0

Persistence Time: 474 hr

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