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CAS Number: 105463-44-3

SMILES : CC1(CCCCC(C1(CC=C)O)(C)C)C

CHEM : 2,2,7,7-tetramethyl-1-prop-2-enylcycloheptan-1-ol

MOL FOR: C14 H26 O1

MOL WT : 210.36

------------------------------ 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) = 5.17

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

Boiling Pt (deg C): 264.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000581 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0774 (Modified Grain method)

Subcooled liquid VP: 0.00125 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.813

log Kow used: 5.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28.343 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.52E-005 atm-m3/mole (3.57E+000 Pa-m3/mole)

Group Method: 1.73E-005 atm-m3/mole (1.75E+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: 3.341E-005 atm-m3/mole (3.386E+000 Pa-m3/mole)

VP: 0.000581 mm Hg (source: MPBPVP)

WS: 4.81 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.17 (KowWin est)

Log Kaw used: -2.842 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.012

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0956

Biowin2 (Non-Linear Model) : 0.0058

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0979 (months )

Biowin4 (Primary Survey Model) : 3.0839 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4377

Biowin6 (MITI Non-Linear Model): 0.3076

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1595

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): 0.167 Pa (0.00125 mm Hg)

Log Koa (Koawin est ): 8.012

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

Mackay model : 1.8E-005

Octanol/air (Koa) model: 2.52E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00065

Mackay model : 0.00144

Octanol/air (Koa) model: 0.00201

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.3105 E-12 cm3/molecule-sec

Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.535 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.00104 (Junge-Pankow, Mackay avg)

0.00201 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 645.5 L/kg (MCI method)

Log Koc: 2.810 (MCI method)

Koc : 2362 L/kg (Kow method)

Log Koc: 3.373 (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 = 3.078 (BCF = 1197 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3033 days (HL = 2.01 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 772)

Log BAF Arnot-Gobas method (upper trophic) = 2.901 (BAF = 795.7)

log Kow used: 5.17 (estimated)

Volatilization from Water:

Henry LC: 1.73E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 50.57 hours (2.107 days)

Half-Life from Model Lake : 673.2 hours (28.05 days)

Removal In Wastewater Treatment:

Total removal: 82.45 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 81.63 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.183 5.4 1000

Water 14.4 1.44e+003 1000

Soil 84.8 2.88e+003 1000

Sediment 0.578 1.3e+004 0

Persistence Time: 1.49e+003 hr

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