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CAS Number: 38566-94-8

SMILES : CCCCOC(=O)c1ccc(cc1)O(K)


MOL FOR: C11 H13 O3 K1

MOL WT : 232.32

------------------------------ 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) = 0.14

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

Boiling Pt (deg C): 523.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 223.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.25E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 7E-009 (Modified Grain method)

Subcooled liquid VP: 7.01E-009 mm Hg (25 deg C, Mod-Grain method)

: 9.34E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.267e+004

log Kow used: 0.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 143.94 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:



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

Bond Method : Incomplete

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: 7.079E-016 atm-m3/mole (7.173E-011 Pa-m3/mole)

VP: 5.25E-011 mm Hg (source: MPBPVP)

WS: 2.27E+004 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0535

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2649 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1052 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7238

Biowin6 (MITI Non-Linear Model): 0.8377

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3876

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): 9.35E-007 Pa (7.01E-009 mm Hg)

Log Koa (): not available

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

Mackay model : 3.21

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.991

Mackay model : 0.996

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.5188 E-12 cm3/molecule-sec

Half-Life = 0.929 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.143 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.994 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 522.3 L/kg (MCI method)

Log Koc: 2.718 (MCI method)

Koc : 12.7 L/kg (Kow method)

Log Koc: 1.104 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.363E-002 L/mol-sec

Kb Half-Life at pH 8: 238.552 days

Kb Half-Life at pH 7: 6.531 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.022 (BCF = 105.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8066 days (HL = 0.1561 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.753 (BCF = 56.67)

Log BAF Arnot-Gobas method (upper trophic) = 1.753 (BAF = 56.67)

log Kow used: 3.57 (expkow database)

Volatilization from Water:

Henry LC: 7.08E-016 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.261E+012 hours (5.252E+010 days)

Half-Life from Model Lake : 1.375E+013 hours (5.73E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 3.91e-006 22.3 1000

Water 18.6 208 1000

Soil 81.1 416 1000

Sediment 0.28 1.87e+003 0

Persistence Time: 463 hr

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