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CAS Num: 036707-28-5

SMILES : o1c(COC(=O)Cc2ccccc2)ccc1


MOL FOR: C13 H12 O3

MOL WT : 216.24

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.16

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

Boiling Pt (deg C): 307.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000418 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0557 (Modified Grain method)

Subcooled liquid VP: 0.0013 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 72.35

log Kow used: 3.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 48.508 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.14E-006 atm-m3/mole (1.16E-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: 1.644E-006 atm-m3/mole (1.666E-001 Pa-m3/mole)

VP: 0.000418 mm Hg (source: MPBPVP)

WS: 72.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.16 (KowWin est)

Log Kaw used: -4.332 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.492

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0015

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8087 (weeks )

Biowin4 (Primary Survey Model) : 3.7011 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3669

Biowin6 (MITI Non-Linear Model): 0.3638

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3336

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.173 Pa (0.0013 mm Hg)

Log Koa (Koawin est ): 7.492

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

Mackay model : 1.73E-005

Octanol/air (Koa) model: 7.62E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000625

Mackay model : 0.00138

Octanol/air (Koa) model: 0.000609

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 105.6545 E-12 cm3/molecule-sec

Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.215 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.001 (Junge-Pankow, Mackay avg)

0.000609 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2464 L/kg (MCI method)

Log Koc: 3.392 (MCI method)

Koc : 404.9 L/kg (Kow method)

Log Koc: 2.607 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.828E+000 L/mol-sec

Kb Half-Life at pH 8: 2.095 days

Kb Half-Life at pH 7: 20.955 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.751 (BCF = 56.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6333 days (HL = 0.02326 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.985 (BCF = 9.668)

Log BAF Arnot-Gobas method (upper trophic) = 0.985 (BAF = 9.668)

log Kow used: 3.16 (estimated)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 756.7 hours (31.53 days)

Half-Life from Model Lake : 8379 hours (349.1 days)

Removal In Wastewater Treatment:

Total removal: 7.36 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.17 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.239 2.43 1000

Water 24.1 360 1000

Soil 73.7 720 1000

Sediment 1.91 3.24e+003 0

Persistence Time: 471 hr

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