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CAS Number: 479547-57-4

SMILES : CC(=CCCC(=CC(C)(C)O)C)C

CHEM :

MOL FOR: C12 H22 O1

MOL WT : 182.31

------------------------------ 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) = 4.34

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

Boiling Pt (deg C): 243.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00489 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.652 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 34.06

log Kow used: 4.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 248.38 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 1.04E-004 atm-m3/mole (1.05E+001 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: 3.444E-005 atm-m3/mole (3.490E+000 Pa-m3/mole)

VP: 0.00489 mm Hg (source: MPBPVP)

WS: 34.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.34 (KowWin est)

Log Kaw used: -2.371 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.711

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4768

Biowin2 (Non-Linear Model) : 0.2136

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5842 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4313 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3507

Biowin6 (MITI Non-Linear Model): 0.2100

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0089

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): 0.624 Pa (0.00468 mm Hg)

Log Koa (Koawin est ): 6.711

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

Mackay model : 4.81E-006

Octanol/air (Koa) model: 1.26E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000174

Mackay model : 0.000384

Octanol/air (Koa) model: 0.000101

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 177.6792 E-12 cm3/molecule-sec

Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.722 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec

Half-Life = 0.023 Days (at 7E11 mol/cm3)

Half-Life = 32.747 Min

Fraction sorbed to airborne particulates (phi):

0.000279 (Junge-Pankow, Mackay avg)

0.000101 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 204.6 L/kg (MCI method)

Log Koc: 2.311 (MCI method)

Koc : 820.8 L/kg (Kow method)

Log Koc: 2.914 (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 = 2.531 (BCF = 339.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5028 days (HL = 3.183 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.921 (BCF = 834.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.926 (BAF = 843.3)

log Kow used: 4.34 (estimated)

Volatilization from Water:

Henry LC: 0.000104 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.979 hours

Half-Life from Model Lake : 211.2 hours (8.799 days)

Removal In Wastewater Treatment:

Total removal: 49.28 percent

Total biodegradation: 0.44 percent

Total sludge adsorption: 46.25 percent

Total to Air: 2.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0362 0.396 1000

Water 18.5 900 1000

Soil 81.3 1.8e+003 1000

Sediment 0.221 8.1e+003 0

Persistence Time: 783 hr

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