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CAS Number: 36151-02-7

SMILES : O=C1C=C(C)C(CCC(O)C)C(C)(C)C1

CHEM :

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 2.97

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

Boiling Pt (deg C): 311.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 84.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.7E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00226 (Modified Grain method)

Subcooled liquid VP: 6.34E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00845 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 363.9

log Kow used: 2.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 169.87 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 7.52E-009 atm-m3/mole (7.62E-004 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: 1.293E-008 atm-m3/mole (1.310E-003 Pa-m3/mole)

VP: 1.7E-005 mm Hg (source: MPBPVP)

WS: 364 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.97 (KowWin est)

Log Kaw used: -6.512 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.482

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6290

Biowin2 (Non-Linear Model) : 0.2619

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6598 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4981 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5211

Biowin6 (MITI Non-Linear Model): 0.4166

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3435

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): 0.00845 Pa (6.34E-005 mm Hg)

Log Koa (Koawin est ): 9.482

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

Mackay model : 0.000355

Octanol/air (Koa) model: 0.000745

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0127

Mackay model : 0.0276

Octanol/air (Koa) model: 0.0562

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.9623 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.366 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.0201 (Junge-Pankow, Mackay avg)

0.0562 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 51.45 L/kg (MCI method)

Log Koc: 1.711 (MCI method)

Koc : 224.9 L/kg (Kow method)

Log Koc: 2.352 (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 = 1.627 (BCF = 42.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6582 days (HL = 0.2197 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.670 (BCF = 46.73)

Log BAF Arnot-Gobas method (upper trophic) = 1.670 (BAF = 46.73)

log Kow used: 2.97 (estimated)

Volatilization from Water:

Henry LC: 7.52E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.129E+005 hours (4705 days)

Half-Life from Model Lake : 1.232E+006 hours (5.133E+004 days)

Removal In Wastewater Treatment:

Total removal: 5.44 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.32 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 0.0392 1.57 1000

Water 24.6 900 1000

Soil 75.2 1.8e+003 1000

Sediment 0.107 8.1e+003 0

Persistence Time: 1.11e+003 hr

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