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CAS Number: 71348-47-5

SMILES : CCC=C(C)C1OCC(O1)C

CHEM :

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ 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) = 2.33

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

Boiling Pt (deg C): 198.55 (Adapted Stein & Brown method)

Melting Pt (deg C): -19.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.554 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 73.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 723.8

log Kow used: 2.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4252.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 1.27E-004 atm-m3/mole (1.28E+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: 1.573E-004 atm-m3/mole (1.594E+001 Pa-m3/mole)

VP: 0.554 mm Hg (source: MPBPVP)

WS: 724 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.33 (KowWin est)

Log Kaw used: -2.285 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.615

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0215

Biowin2 (Non-Linear Model) : 0.0023

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8366 (weeks )

Biowin4 (Primary Survey Model) : 3.6029 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3518

Biowin6 (MITI Non-Linear Model): 0.1538

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0058

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): 67.9 Pa (0.509 mm Hg)

Log Koa (Koawin est ): 4.615

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

Mackay model : 4.42E-008

Octanol/air (Koa) model: 1.01E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.6E-006

Mackay model : 3.54E-006

Octanol/air (Koa) model: 8.09E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 106.6495 E-12 cm3/molecule-sec

Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.203 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.57E-006 (Junge-Pankow, Mackay avg)

8.09E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 38.58 L/kg (MCI method)

Log Koc: 1.586 (MCI method)

Koc : 107.8 L/kg (Kow method)

Log Koc: 2.033 (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 = 1.207 (BCF = 16.09 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2872 days (HL = 0.5162 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.320 (BCF = 20.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.320 (BAF = 20.88)

log Kow used: 2.33 (estimated)

Volatilization from Water:

Henry LC: 0.000127 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.038 hours

Half-Life from Model Lake : 181.6 hours (7.566 days)

Removal In Wastewater Treatment:

Total removal: 8.54 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.48 percent

Total to Air: 5.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.122 0.505 1000

Water 32.6 360 1000

Soil 67.2 720 1000

Sediment 0.112 3.24e+003 0

Persistence Time: 305 hr

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