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CAS Number: 1888-80-8

SMILES : CCOC1CC2CCC1(C2(C)C)C

CHEM : 3-ethoxy-4,7,7-trimethylbicyclo[2.2.1]heptane

MOL FOR: C12 H22 O1

MOL WT : 182.31

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

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 v1.67 estimate) = 4.04

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

Boiling Pt (deg C): 202.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.422 (Modified Grain method)

VP (Pa, 25 deg C) : 56.3 (Modified Grain method)

Subcooled liquid VP: 0.423 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 18.96

log Kow used: 4.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57.315 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.85E-003 atm-m3/mole (2.89E+002 Pa-m3/mole)

Group Method: 5.48E-004 atm-m3/mole (5.55E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.339E-003 atm-m3/mole (5.410E+002 Pa-m3/mole)

VP: 0.422 mm Hg (source: MPBPVP)

WS: 19 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.04 (KowWin est)

Log Kaw used: -0.934 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.974

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0545

Biowin2 (Non-Linear Model) : 0.0016

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3634 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2681 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4416

Biowin6 (MITI Non-Linear Model): 0.2519

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6631

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): 56.4 Pa (0.423 mm Hg)

Log Koa (Koawin est ): 4.974

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

Mackay model : 5.32E-008

Octanol/air (Koa) model: 2.31E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.92E-006

Mackay model : 4.26E-006

Octanol/air (Koa) model: 1.85E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.3253 E-12 cm3/molecule-sec

Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.749 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.09E-006 (Junge-Pankow, Mackay avg)

1.85E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 736.1 L/kg (MCI method)

Log Koc: 2.867 (MCI method)

Koc : 1173 L/kg (Kow method)

Log Koc: 3.069 (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 = 2.334 (BCF = 215.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5838 days (HL = 3.835 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.825 (BCF = 668.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.828 (BAF = 673.7)

log Kow used: 4.04 (estimated)

Volatilization from Water:

Henry LC: 0.000548 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.82 hours

Half-Life from Model Lake : 144 hours (5.999 days)

Removal In Wastewater Treatment:

Total removal: 42.98 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 29.34 percent

Total to Air: 13.35 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.11 11.5 1000

Water 13.2 900 1000

Soil 85.2 1.8e+003 1000

Sediment 0.536 8.1e+003 0

Persistence Time: 744 hr

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