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CAS Num: 073003-91-5


CHEM : Butanoic acid, 1-methyl-1-(1,2,3,4,5,6,7,8-octahydro-3,8-dimethyl-5-a

zulenyl)ethyl ester, 3S-(3.alpha.,5.alpha.,8.alp

MOL FOR: C19 H32 O2

MOL WT : 292.47

------------------------------ 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) = 7.23

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

Boiling Pt (deg C): 341.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 102.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.66E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00488 (Modified Grain method)

Subcooled liquid VP: 0.000208 mm Hg (25 deg C, Mod-Grain method)

: 0.0277 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.009096

log Kow used: 7.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.11597 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.89E-003 atm-m3/mole (3.94E+002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 1.548E-003 atm-m3/mole (1.569E+002 Pa-m3/mole)

VP: 3.66E-005 mm Hg (source: MPBPVP)

WS: 0.0091 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.23 (KowWin est)

Log Kaw used: -0.799 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.029

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5986

Biowin2 (Non-Linear Model) : 0.7707

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4809 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5013 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4903

Biowin6 (MITI Non-Linear Model): 0.2105

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1539

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): 0.0277 Pa (0.000208 mm Hg)

Log Koa (Koawin est ): 8.029

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

Mackay model : 0.000108

Octanol/air (Koa) model: 2.62E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00389

Mackay model : 0.00858

Octanol/air (Koa) model: 0.00209

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 125.4793 E-12 cm3/molecule-sec

Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.023 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec

Half-Life = 0.010 Days (at 7E11 mol/cm3)

Half-Life = 13.752 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00624 (Junge-Pankow, Mackay avg)

0.00209 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.731E+004 L/kg (MCI method)

Log Koc: 4.436 (MCI method)

Koc : 7.222E+004 L/kg (Kow method)

Log Koc: 4.859 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.302E-003 L/mol-sec

Kb Half-Life at pH 8: 4.143 years

Kb Half-Life at pH 7: 41.428 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 4.011 (BCF = 1.027e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3166 days (HL = 20.73 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.198 (BCF = 1577)

Log BAF Arnot-Gobas method (upper trophic) = 5.344 (BAF = 2.206e+005)

log Kow used: 7.23 (estimated)

Volatilization from Water:

Henry LC: 0.00389 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.003 hours

Half-Life from Model Lake : 165.2 hours (6.885 days)

Removal In Wastewater Treatment:

Total removal: 93.95 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.00 percent

Total to Air: 0.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0142 0.206 1000

Water 10.6 900 1000

Soil 80.3 1.8e+003 1000

Sediment 9.1 8.1e+003 0

Persistence Time: 1.01e+003 hr

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