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CAS Num: 073003-91-5
SMILES : O=C(OC(C(CCC(C(=C1C(C2)C)C2)C)C1)(C)C)CCC
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:
Esters
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