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CAS Number: 217817-09-9

SMILES : Cc1coc2c1C(=O)C3C(CCC(C3(C2)C)O)(C)O

CHEM :

MOL FOR: C15 H20 O4

MOL WT : 264.32

------------------------------ 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) = 2.12

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

Boiling Pt (deg C): 387.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.58E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.14E-006 (Modified Grain method)

Subcooled liquid VP: 1.83E-007 mm Hg (25 deg C, Mod-Grain method)

: 2.44E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 306.6

log Kow used: 2.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13098 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Ketone alcohols

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

Bond Method : 2.25E-011 atm-m3/mole (2.28E-006 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: 9.733E-012 atm-m3/mole (9.862E-007 Pa-m3/mole)

VP: 8.58E-009 mm Hg (source: MPBPVP)

WS: 307 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.12 (KowWin est)

Log Kaw used: -9.036 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.156

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5287

Biowin2 (Non-Linear Model) : 0.0853

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1786 (months )

Biowin4 (Primary Survey Model) : 3.1297 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3990

Biowin6 (MITI Non-Linear Model): 0.1286

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0008

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): 2.44E-005 Pa (1.83E-007 mm Hg)

Log Koa (Koawin est ): 11.156

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

Mackay model : 0.123

Octanol/air (Koa) model: 0.0352

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.816

Mackay model : 0.908

Octanol/air (Koa) model: 0.738

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 142.5242 E-12 cm3/molecule-sec

Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.901 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.862 (Junge-Pankow, Mackay avg)

0.738 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 25.56 L/kg (MCI method)

Log Koc: 1.408 (MCI method)

Koc : 29.54 L/kg (Kow method)

Log Koc: 1.470 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.478 (BCF = 3.008 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2056 days (HL = 0.06229 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.911 (BCF = 8.152)

Log BAF Arnot-Gobas method (upper trophic) = 0.911 (BAF = 8.152)

log Kow used: 2.12 (estimated)

Volatilization from Water:

Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.231E+007 hours (1.763E+006 days)

Half-Life from Model Lake : 4.615E+008 hours (1.923E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.37 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.27 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 0.00114 1.8 1000

Water 27.9 1.44e+003 1000

Soil 72 2.88e+003 1000

Sediment 0.0889 1.3e+004 0

Persistence Time: 1.69e+003 hr

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