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CAS Num: 000077-53-2

SMILES : OC(C(CC(C1CC2)(C2C)C3)C1(C)C)(C3)C

CHEM : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 3R-(3.al

pha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.) -

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ 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) = 4.33

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

Boiling Pt (deg C): 280.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0165 (Modified Grain method)

MP (exp database): 86 deg C

Subcooled liquid VP: 0.000476 mm Hg (25 deg C, Mod-Grain method)

: 0.0635 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 21.88

log Kow used: 4.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.7229 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.22E-005 atm-m3/mole (1.24E+000 Pa-m3/mole)

Group Method: 1.77E-006 atm-m3/mole (1.80E-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: 1.658E-006 atm-m3/mole (1.680E-001 Pa-m3/mole)

VP: 0.000124 mm Hg (source: MPBPVP)

WS: 21.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.33 (KowWin est)

Log Kaw used: -3.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.632

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0899

Biowin2 (Non-Linear Model) : 0.0049

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0714 (months )

Biowin4 (Primary Survey Model) : 3.0666 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3910

Biowin6 (MITI Non-Linear Model): 0.1388

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9666

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): 0.0635 Pa (0.000476 mm Hg)

Log Koa (Koawin est ): 7.632

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

Mackay model : 4.73E-005

Octanol/air (Koa) model: 1.05E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0017

Mackay model : 0.00377

Octanol/air (Koa) model: 0.000841

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.1453 E-12 cm3/molecule-sec

Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.371 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00274 (Junge-Pankow, Mackay avg)

0.000841 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1232 L/kg (MCI method)

Log Koc: 3.091 (MCI method)

Koc : 810.4 L/kg (Kow method)

Log Koc: 2.909 (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 = 2.521 (BCF = 332 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4741 days (HL = 2.979 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.898 (BCF = 790.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.902 (BAF = 798.1)

log Kow used: 4.33 (estimated)

Volatilization from Water:

Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 494.8 hours (20.62 days)

Half-Life from Model Lake : 5523 hours (230.1 days)

Removal In Wastewater Treatment:

Total removal: 46.92 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 46.42 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.317 12.7 1000

Water 14.3 1.44e+003 1000

Soil 84.2 2.88e+003 1000

Sediment 1.17 1.3e+004 0

Persistence Time: 1.61e+003 hr

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