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CAS Number:



MOL FOR: C13 H20 O2

MOL WT : 208.30

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.89

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

Boiling Pt (deg C): 311.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.72E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00229 (Modified Grain method)

Subcooled liquid VP: 6.59E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00878 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 440.8

log Kow used: 2.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 586.76 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 6.36E-009 atm-m3/mole (6.44E-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: 1.069E-008 atm-m3/mole (1.084E-003 Pa-m3/mole)

VP: 1.72E-005 mm Hg (source: MPBPVP)

WS: 441 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.89 (KowWin est)

Log Kaw used: -6.585 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.475

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6300

Biowin2 (Non-Linear Model) : 0.2674

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6642 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5010 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5049

Biowin6 (MITI Non-Linear Model): 0.3159

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4232

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): 0.00879 Pa (6.59E-005 mm Hg)

Log Koa (Koawin est ): 9.475

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

Mackay model : 0.000341

Octanol/air (Koa) model: 0.000733

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0122

Mackay model : 0.0266

Octanol/air (Koa) model: 0.0554

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 245.8904 E-12 cm3/molecule-sec

Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.522 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 92.400749 E-17 cm3/molecule-sec

Half-Life = 0.012 Days (at 7E11 mol/cm3)

Half-Life = 17.860 Min

Fraction sorbed to airborne particulates (phi):

0.0194 (Junge-Pankow, Mackay avg)

0.0554 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.5 L/kg (MCI method)

Log Koc: 1.720 (MCI method)

Koc : 203.1 L/kg (Kow method)

Log Koc: 2.308 (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 = 1.571 (BCF = 37.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3413 days (HL = 0.4557 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.752 (BCF = 56.43)

Log BAF Arnot-Gobas method (upper trophic) = 1.752 (BAF = 56.43)

log Kow used: 2.89 (estimated)

Volatilization from Water:

Henry LC: 6.36E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.329E+005 hours (5536 days)

Half-Life from Model Lake : 1.45E+006 hours (6.04E+004 days)

Removal In Wastewater Treatment:

Total removal: 4.86 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.74 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 0.0108 0.232 1000

Water 27.2 900 1000

Soil 72.6 1.8e+003 1000

Sediment 0.12 8.1e+003 0

Persistence Time: 922 hr

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