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CAS Number:

SMILES : CC2(C)CC=CC1(C)OC(C)CCC12

CHEM :

MOL FOR: C13 H22 O1

MOL WT : 194.32

------------------------------ 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) = 4.32

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

Boiling Pt (deg C): 233.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0742 (Modified Grain method)

VP (Pa, 25 deg C) : 9.89 (Modified Grain method)

Subcooled liquid VP: 0.0955 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 9.601

log Kow used: 4.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 39.246 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 : 4.19E-004 atm-m3/mole (4.24E+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: 1.976E-003 atm-m3/mole (2.002E+002 Pa-m3/mole)

VP: 0.0742 mm Hg (source: MPBPVP)

WS: 9.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.32 (KowWin est)

Log Kaw used: -1.766 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.086

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0602

Biowin2 (Non-Linear Model) : 0.0013

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3368 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2508 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3688

Biowin6 (MITI Non-Linear Model): 0.1409

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8361

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): 12.7 Pa (0.0955 mm Hg)

Log Koa (Koawin est ): 6.086

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

Mackay model : 2.36E-007

Octanol/air (Koa) model: 2.99E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.51E-006

Mackay model : 1.88E-005

Octanol/air (Koa) model: 2.39E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 86.1812 E-12 cm3/molecule-sec

Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.489 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

1.37E-005 (Junge-Pankow, Mackay avg)

2.39E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1217 L/kg (MCI method)

Log Koc: 3.085 (MCI method)

Koc : 1675 L/kg (Kow method)

Log Koc: 3.224 (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 = 2.516 (BCF = 328.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8114 days (HL = 6.477 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.073 (BCF = 1182)

Log BAF Arnot-Gobas method (upper trophic) = 3.089 (BAF = 1227)

log Kow used: 4.32 (estimated)

Volatilization from Water:

Henry LC: 0.000419 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.37 hours

Half-Life from Model Lake : 153.7 hours (6.402 days)

Removal In Wastewater Treatment:

Total removal: 52.54 percent

Total biodegradation: 0.41 percent

Total sludge adsorption: 43.64 percent

Total to Air: 8.49 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.234 2.65 1000

Water 12 900 1000

Soil 87 1.8e+003 1000

Sediment 0.813 8.1e+003 0

Persistence Time: 846 hr

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