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CAS Number: 14392-69-9

SMILES : CCCCCCCCC(=O)c1ccc(cc1)O

CHEM :

MOL FOR: C15 H22 O2

MOL WT : 234.34

------------------------------ 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) = 4.63

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

Boiling Pt (deg C): 348.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 110.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.54E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000738 (Modified Grain method)

Subcooled liquid VP: 3.86E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00515 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 12.16

log Kow used: 4.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.357 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 7.42E-009 atm-m3/mole (7.52E-004 Pa-m3/mole)

Group Method: 1.51E-008 atm-m3/mole (1.53E-003 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: 1.405E-007 atm-m3/mole (1.423E-002 Pa-m3/mole)

VP: 5.54E-006 mm Hg (source: MPBPVP)

WS: 12.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.63 (KowWin est)

Log Kaw used: -6.518 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.148

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8671

Biowin2 (Non-Linear Model) : 0.8787

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0135 (weeks )

Biowin4 (Primary Survey Model) : 3.7962 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5761

Biowin6 (MITI Non-Linear Model): 0.6431

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0722

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): 0.00515 Pa (3.86E-005 mm Hg)

Log Koa (Koawin est ): 11.148

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

Mackay model : 0.000583

Octanol/air (Koa) model: 0.0345

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0206

Mackay model : 0.0446

Octanol/air (Koa) model: 0.734

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.8312 E-12 cm3/molecule-sec

Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.997 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0326 (Junge-Pankow, Mackay avg)

0.734 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4654 L/kg (MCI method)

Log Koc: 3.668 (MCI method)

Koc : 7056 L/kg (Kow method)

Log Koc: 3.849 (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 = 0.763 (BCF = 5.797 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2811 days (HL = 0.5234 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.324 (BCF = 210.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.324 (BAF = 210.8)

log Kow used: 4.63 (estimated)

Volatilization from Water:

Henry LC: 1.51E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.936E+004 hours (2473 days)

Half-Life from Model Lake : 6.477E+005 hours (2.699E+004 days)

Removal In Wastewater Treatment:

Total removal: 62.65 percent

Total biodegradation: 0.57 percent

Total sludge adsorption: 62.08 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.176 5.99 1000

Water 18.1 360 1000

Soil 79.1 720 1000

Sediment 2.6 3.24e+003 0

Persistence Time: 659 hr

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