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CAS Number: 35671-15-9

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

CHEM :

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 3.31

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

Boiling Pt (deg C): 191.99 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.119 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 15.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 351.9

log Kow used: 3.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1188.6 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 4.23E-005 atm-m3/mole (4.28E+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: 6.863E-005 atm-m3/mole (6.954E+000 Pa-m3/mole)

VP: 0.119 mm Hg (source: MPBPVP)

WS: 352 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (KowWin est)

Log Kaw used: -2.762 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.072

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4902

Biowin2 (Non-Linear Model) : 0.2880

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4717 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2966

Biowin6 (MITI Non-Linear Model): 0.1921

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2764

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): 14.1 Pa (0.106 mm Hg)

Log Koa (Koawin est ): 6.072

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

Mackay model : 2.12E-007

Octanol/air (Koa) model: 2.9E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.67E-006

Mackay model : 1.7E-005

Octanol/air (Koa) model: 2.32E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 122.0176 E-12 cm3/molecule-sec

Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.052 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

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

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.23E-005 (Junge-Pankow, Mackay avg)

2.32E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 66.58 L/kg (MCI method)

Log Koc: 1.823 (MCI method)

Koc : 221.1 L/kg (Kow method)

Log Koc: 2.345 (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 = 1.849 (BCF = 70.71 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0299 days (HL = 0.9336 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.142 (BCF = 138.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.142 (BAF = 138.6)

log Kow used: 3.31 (estimated)

Volatilization from Water:

Henry LC: 4.23E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 18.46 hours

Half-Life from Model Lake : 305.5 hours (12.73 days)

Removal In Wastewater Treatment:

Total removal: 11.33 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.12 percent

Total to Air: 2.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0446 0.48 1000

Water 26.3 900 1000

Soil 73.5 1.8e+003 1000

Sediment 0.134 8.1e+003 0

Persistence Time: 716 hr

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