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CAS Num: 028897-20-3

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

CHEM :

MOL FOR: C13 H22 O1

MOL WT : 194.32

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.73

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

Boiling Pt (deg C): 274.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000672 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.0896 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 13.73

log Kow used: 4.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 54.162 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 : 1.03E-004 atm-m3/mole (1.04E+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: 1.251E-005 atm-m3/mole (1.268E+000 Pa-m3/mole)

VP: 0.000672 mm Hg (source: MPBPVP)

WS: 13.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.73 (KowWin est)

Log Kaw used: -2.376 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.106

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8138

Biowin2 (Non-Linear Model) : 0.7969

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9297 (weeks )

Biowin4 (Primary Survey Model) : 3.6968 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4249

Biowin6 (MITI Non-Linear Model): 0.3339

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2746

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): 0.0935 Pa (0.000701 mm Hg)

Log Koa (Koawin est ): 7.106

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

Mackay model : 3.21E-005

Octanol/air (Koa) model: 3.13E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00116

Mackay model : 0.00256

Octanol/air (Koa) model: 0.000251

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 212.4462 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.604 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 87.199997 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 18.925 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00186 (Junge-Pankow, Mackay avg)

0.000251 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 501.7 L/kg (MCI method)

Log Koc: 2.700 (MCI method)

Koc : 1349 L/kg (Kow method)

Log Koc: 3.130 (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 = 2.790 (BCF = 616.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4687 days (HL = 2.943 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.996 (BCF = 990.5)

Log BAF Arnot-Gobas method (upper trophic) = 3.006 (BAF = 1013)

log Kow used: 4.73 (estimated)

Volatilization from Water:

Henry LC: 0.000103 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.346 hours

Half-Life from Model Lake : 218.8 hours (9.119 days)

Removal In Wastewater Treatment:

Total removal: 68.14 percent

Total biodegradation: 0.59 percent

Total sludge adsorption: 66.06 percent

Total to Air: 1.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0354 0.25 1000

Water 22 360 1000

Soil 77.5 720 1000

Sediment 0.433 3.24e+003 0

Persistence Time: 421 hr

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