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CAS Number: 85232-76-4

SMILES : CCC(C(=CC1CC2CC1(C=C2)C)C)O

CHEM : (E)-2-methyl-1-(4-methyl-5-bicyclo[2.2.1]hept-2-enyl)pent-1-en-3-ol

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 4.48

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

Boiling Pt (deg C): 286.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000173 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0231 (Modified Grain method)

Subcooled liquid VP: 0.000319 mm Hg (25 deg C, Mod-Grain method)

: 0.0425 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 19.63

log Kow used: 4.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 24.054 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 : 1.90E-005 atm-m3/mole (1.93E+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: 2.393E-006 atm-m3/mole (2.424E-001 Pa-m3/mole)

VP: 0.000173 mm Hg (source: MPBPVP)

WS: 19.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.48 (KowWin est)

Log Kaw used: -3.110 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.590

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6241

Biowin2 (Non-Linear Model) : 0.3713

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6911 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5261 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4099

Biowin6 (MITI Non-Linear Model): 0.2075

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1257

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): 0.0425 Pa (0.000319 mm Hg)

Log Koa (Koawin est ): 7.590

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

Mackay model : 7.05E-005

Octanol/air (Koa) model: 9.55E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00254

Mackay model : 0.00561

Octanol/air (Koa) model: 0.000763

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 157.9748 E-12 cm3/molecule-sec

Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.812 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.389 Min

Fraction sorbed to airborne particulates (phi):

0.00408 (Junge-Pankow, Mackay avg)

0.000763 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 904.4 L/kg (MCI method)

Log Koc: 2.956 (MCI method)

Koc : 981 L/kg (Kow method)

Log Koc: 2.992 (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 = 2.623 (BCF = 419.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6808 days (HL = 4.795 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.079 (BCF = 1199)

Log BAF Arnot-Gobas method (upper trophic) = 3.092 (BAF = 1237)

log Kow used: 4.48 (estimated)

Volatilization from Water:

Henry LC: 1.9E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 45.73 hours (1.905 days)

Half-Life from Model Lake : 619.3 hours (25.8 days)

Removal In Wastewater Treatment:

Total removal: 55.26 percent

Total biodegradation: 0.51 percent

Total sludge adsorption: 54.31 percent

Total to Air: 0.44 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0235 0.45 1000

Water 17.3 900 1000

Soil 81.8 1.8e+003 1000

Sediment 0.866 8.1e+003 0

Persistence Time: 1.01e+003 hr

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