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CAS Number: 19464-95-0

SMILES : c(ccc1C(O2)(C2C(=O)OCC)C)cc1


MOL FOR: C12 H14 O3

MOL WT : 206.24

------------------------------ 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) = 3.00

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

Boiling Pt (deg C): 279.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00317 (Modified Grain method)

VP (Pa, 25 deg C) : 0.423 (Modified Grain method)

BP (exp database): 273.5 deg C

Subcooled liquid VP: 0.00788 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 111.3

log Kow used: 3.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 811.4 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Epoxides, mono


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

Bond Method : 2.88E-007 atm-m3/mole (2.92E-002 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: 7.729E-006 atm-m3/mole (7.831E-001 Pa-m3/mole)

VP: 0.00317 mm Hg (source: MPBPVP)

WS: 111 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.00 (KowWin est)

Log Kaw used: -4.929 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.929

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4203

Biowin2 (Non-Linear Model) : 0.6913

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6848 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6208 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6152

Biowin6 (MITI Non-Linear Model): 0.5620

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0638

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): 1.05 Pa (0.00788 mm Hg)

Log Koa (Koawin est ): 7.929

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

Mackay model : 2.86E-006

Octanol/air (Koa) model: 2.08E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000103

Mackay model : 0.000228

Octanol/air (Koa) model: 0.00166

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.6902 E-12 cm3/molecule-sec

Half-Life = 1.599 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.185 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000166 (Junge-Pankow, Mackay avg)

0.00166 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 149.6 L/kg (MCI method)

Log Koc: 2.175 (MCI method)

Koc : 268.1 L/kg (Kow method)

Log Koc: 2.428 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec

Kb Half-Life at pH 8: 675.915 years

Kb Half-Life at pH 7: 6759.149 years

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

Total Ka (acid-catalyzed) at 25 deg C : 1.072E-002 L/mol-sec [cis-isomer]

Total Ka (acid-catalyzed) at 25 deg C : 2.512E-003 L/mol-sec [trans-isomer]

Ka Half-Life at pH 7: 20.497 years [cis-isomer]

Ka Half-Life at pH 7: 87.436 years [trans-isomer]

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.647 (BCF = 44.34 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3980 days (HL = 0.04 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.161 (BCF = 14.48)

Log BAF Arnot-Gobas method (upper trophic) = 1.161 (BAF = 14.48)

log Kow used: 3.00 (estimated)

Volatilization from Water:

Henry LC: 2.88E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2921 hours (121.7 days)

Half-Life from Model Lake : 3.199E+004 hours (1333 days)

Removal In Wastewater Treatment:

Total removal: 5.70 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.57 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.81 38.4 1000

Water 20.2 900 1000

Soil 78.8 1.8e+003 1000

Sediment 0.185 8.1e+003 0

Persistence Time: 1.13e+003 hr

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