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CAS Number: 211241-68-8


CHEM : (E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-ol

MOL FOR: C13 H22 O1

MOL WT : 194.32

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.52

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

Boiling Pt (deg C): 273.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 45.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000466 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0621 (Modified Grain method)

Subcooled liquid VP: 0.000712 mm Hg (25 deg C, Mod-Grain method)

: 0.0949 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 21.02

log Kow used: 4.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 125.72 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 3.25E-005 atm-m3/mole (3.29E+000 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: 5.668E-006 atm-m3/mole (5.743E-001 Pa-m3/mole)

VP: 0.000466 mm Hg (source: MPBPVP)

WS: 21 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.52 (KowWin est)

Log Kaw used: -2.877 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.397

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6298

Biowin2 (Non-Linear Model) : 0.4119

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7176 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5434 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3842

Biowin6 (MITI Non-Linear Model): 0.2186

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2707

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): 0.0949 Pa (0.000712 mm Hg)

Log Koa (Koawin est ): 7.397

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

Mackay model : 3.16E-005

Octanol/air (Koa) model: 6.12E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00114

Mackay model : 0.00252

Octanol/air (Koa) model: 0.00049

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 155.8159 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 163.4159 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00183 (Junge-Pankow, Mackay avg)

0.00049 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 431.6 L/kg (MCI method)

Log Koc: 2.635 (MCI method)

Koc : 1032 L/kg (Kow method)

Log Koc: 3.014 (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 v3.00):

Log BCF from regression-based method = 2.647 (BCF = 443.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2836 days (HL = 1.921 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.811 (BCF = 647.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.814 (BAF = 651.9)

log Kow used: 4.52 (estimated)

Volatilization from Water:

Henry LC: 3.25E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 26.53 hours (1.106 days)

Half-Life from Model Lake : 406.4 hours (16.93 days)

Removal In Wastewater Treatment:

Total removal: 57.52 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 56.29 percent

Total to Air: 0.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0225 0.378 1000

Water 17.8 900 1000

Soil 81.8 1.8e+003 1000

Sediment 0.425 8.1e+003 0

Persistence Time: 958 hr

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