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CAS Num: 006380-28-5

SMILES : CC(C)c1cc(OC(=O)C)c(C)cc1


MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ 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) = 3.59

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

Boiling Pt (deg C): 258.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 34.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0264 (Modified Grain method)

VP (Pa, 25 deg C) : 3.52 (Modified Grain method)

BP (exp database): 246.5 deg C

Subcooled liquid VP: 0.0318 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 40.9

log Kow used: 3.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 46.537 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.39E-004 atm-m3/mole (1.41E+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: 1.633E-004 atm-m3/mole (1.655E+001 Pa-m3/mole)

VP: 0.0264 mm Hg (source: MPBPVP)

WS: 40.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.59 (KowWin est)

Log Kaw used: -2.245 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.835

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9395

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7648 (weeks )

Biowin4 (Primary Survey Model) : 3.6623 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5415

Biowin6 (MITI Non-Linear Model): 0.6011

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0298

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): 4.24 Pa (0.0318 mm Hg)

Log Koa (Koawin est ): 5.835

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

Mackay model : 7.08E-007

Octanol/air (Koa) model: 1.68E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.56E-005

Mackay model : 5.66E-005

Octanol/air (Koa) model: 1.34E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.3012 E-12 cm3/molecule-sec

Half-Life = 1.288 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.462 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.11E-005 (Junge-Pankow, Mackay avg)

1.34E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 493 L/kg (MCI method)

Log Koc: 2.693 (MCI method)

Koc : 700.2 L/kg (Kow method)

Log Koc: 2.845 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.068E+000 L/mol-sec

Kb Half-Life at pH 8: 7.514 days

Kb Half-Life at pH 7: 75.142 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.038 (BCF = 109.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7736 days (HL = 0.1684 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.785 (BCF = 60.93)

Log BAF Arnot-Gobas method (upper trophic) = 1.785 (BAF = 60.94)

log Kow used: 3.59 (estimated)

Volatilization from Water:

Henry LC: 0.000139 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.255 hours

Half-Life from Model Lake : 195.4 hours (8.142 days)

Removal In Wastewater Treatment:

Total removal: 20.36 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 14.60 percent

Total to Air: 5.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.08 30.9 1000

Water 21 360 1000

Soil 75.5 720 1000

Sediment 0.408 3.24e+003 0

Persistence Time: 427 hr

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