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CAS Num: 005655-61-8

SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)C

CHEM : Bicyclo 2.2.1 heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S-endo)-

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 3.86

Log Kow (Exper. database match) = 4.30

Exper. Ref: SIMONICH,SL ET AL. (2000)

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

Boiling Pt (deg C): 225.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 34.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.107 (Modified Grain method)

VP (Pa, 25 deg C) : 14.3 (Modified Grain method)

MP (exp database): 29 deg C

BP (exp database): 221 deg C

VP (exp database): 2.28E-01 mm Hg (3.04E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.25 mm Hg (25 deg C, exp database VP )

: 33.3 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 9.721

log Kow used: 4.30 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 42.514 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.37E-004 atm-m3/mole (4.42E+001 Pa-m3/mole)

Group Method: 9.52E-005 atm-m3/mole (9.64E+000 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: 2.843E-003 atm-m3/mole (2.881E+002 Pa-m3/mole)

VP: 0.107 mm Hg (source: MPBPVP)

WS: 9.72 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.30 (exp database)

Log Kaw used: -1.748 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.048

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4604

Biowin2 (Non-Linear Model) : 0.7015

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4866 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6929

Biowin6 (MITI Non-Linear Model): 0.6528

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2600

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): 33.3 Pa (0.25 mm Hg)

Log Koa (Koawin est ): 6.048

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

Mackay model : 9E-008

Octanol/air (Koa) model: 2.74E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.25E-006

Mackay model : 7.2E-006

Octanol/air (Koa) model: 2.19E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.7412 E-12 cm3/molecule-sec

Half-Life = 1.382 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.580 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.23E-006 (Junge-Pankow, Mackay avg)

2.19E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 423.7 L/kg (MCI method)

Log Koc: 2.627 (MCI method)

Koc : 1730 L/kg (Kow method)

Log Koc: 3.238 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec

Kb Half-Life at pH 8: 84.020 days

Kb Half-Life at pH 7: 2.300 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.504 (BCF = 319.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1342 days (HL = 0.7342 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.432 (BCF = 270.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.432 (BAF = 270.4)

log Kow used: 4.30 (expkow database)

Volatilization from Water:

Henry LC: 9.52E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 10.05 hours

Half-Life from Model Lake : 227.1 hours (9.461 days)

Removal In Wastewater Treatment:

Total removal: 47.09 percent

Total biodegradation: 0.43 percent

Total sludge adsorption: 44.17 percent

Total to Air: 2.50 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.08 18.5 1000

Water 16 900 1000

Soil 82.6 1.8e+003 1000

Sediment 0.376 8.1e+003 0

Persistence Time: 897 hr

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