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CAS Number: 182127-78-2

SMILES : CC1C(CCC2C1(C3C(C2)(O3)C(=O)C)C)O

CHEM :

MOL FOR: C13 H20 O3

MOL WT : 224.30

------------------------------ 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) = 2.26

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

Boiling Pt (deg C): 311.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 97.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00165 (Modified Grain method)

Subcooled liquid VP: 6.28E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00838 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1243

log Kow used: 2.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20298 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Epoxides, mono

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

Bond Method : 6.56E-012 atm-m3/mole (6.65E-007 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: 2.920E-009 atm-m3/mole (2.959E-004 Pa-m3/mole)

VP: 1.23E-005 mm Hg (source: MPBPVP)

WS: 1.24E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (KowWin est)

Log Kaw used: -9.572 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.832

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0911

Biowin2 (Non-Linear Model) : 0.0017

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4081 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3147 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5706

Biowin6 (MITI Non-Linear Model): 0.2366

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7897

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): 0.00837 Pa (6.28E-005 mm Hg)

Log Koa (Koawin est ): 11.832

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

Mackay model : 0.000358

Octanol/air (Koa) model: 0.167

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0128

Mackay model : 0.0279

Octanol/air (Koa) model: 0.93

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.5148 E-12 cm3/molecule-sec

Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.701 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0203 (Junge-Pankow, Mackay avg)

0.93 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.21 L/kg (MCI method)

Log Koc: 1.153 (MCI method)

Koc : 73.91 L/kg (Kow method)

Log Koc: 1.869 (Kow method)

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

Total Ka (acid-catalyzed) at 25 deg C : 1.389E-006 L/mol-sec

Ka Half-Life at pH 7: 1.581E+005 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.158 (BCF = 14.37 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5575 days (HL = 0.277 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.214 (BCF = 16.37)

Log BAF Arnot-Gobas method (upper trophic) = 1.214 (BAF = 16.37)

log Kow used: 2.26 (estimated)

Volatilization from Water:

Henry LC: 6.56E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.337E+008 hours (5.569E+006 days)

Half-Life from Model Lake : 1.458E+009 hours (6.076E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.57 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.47 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 7.53e-005 11.4 1000

Water 32.1 900 1000

Soil 67.8 1.8e+003 1000

Sediment 0.0831 8.1e+003 0

Persistence Time: 1.21e+003 hr

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