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CAS Num: 000080-27-3


CHEM : 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, propanoate

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 4.83

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

Boiling Pt (deg C): 256.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0166 (Modified Grain method)

VP (Pa, 25 deg C) : 2.21 (Modified Grain method)

Subcooled liquid VP: 0.0193 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.913

log Kow used: 4.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 31.489 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.36E-003 atm-m3/mole (1.38E+002 Pa-m3/mole)

Group Method: 1.44E-004 atm-m3/mole (1.46E+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: 1.577E-003 atm-m3/mole (1.598E+002 Pa-m3/mole)

VP: 0.0166 mm Hg (source: MPBPVP)

WS: 2.91 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.83 (KowWin est)

Log Kaw used: -1.255 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.085

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6377

Biowin2 (Non-Linear Model) : 0.9152

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6625 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6198 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6267

Biowin6 (MITI Non-Linear Model): 0.6023

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0127

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): 2.57 Pa (0.0193 mm Hg)

Log Koa (Koawin est ): 6.085

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

Mackay model : 1.17E-006

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

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.21E-005

Mackay model : 9.33E-005

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

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.1482 E-12 cm3/molecule-sec

Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.349 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.77E-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 : 846.7 L/kg (MCI method)

Log Koc: 2.928 (MCI method)

Koc : 3397 L/kg (Kow method)

Log Koc: 3.531 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.630E-003 L/mol-sec

Kb Half-Life at pH 8: 2.545 years

Kb Half-Life at pH 7: 25.450 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.853 (BCF = 712.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2466 days (HL = 0.5668 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.362 (BCF = 230.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.363 (BAF = 230.5)

log Kow used: 4.83 (estimated)

Volatilization from Water:

Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.376 hours

Half-Life from Model Lake : 202.1 hours (8.42 days)

Removal In Wastewater Treatment:

Total removal: 72.42 percent

Total biodegradation: 0.62 percent

Total sludge adsorption: 70.12 percent

Total to Air: 1.68 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0385 0.517 1000

Water 13.9 900 1000

Soil 85.4 1.8e+003 1000

Sediment 0.651 8.1e+003 0

Persistence Time: 912 hr

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