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CAS Number: 76-50-6
SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)CC(C)C
CHEM : Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo 2.2.1 hept-2-yl este
r, endo-
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0182 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.43 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 257.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8885
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1187 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-003 atm-m3/mole (1.03E+002 Pa-m3/mole)
Group Method: 3.22E-004 atm-m3/mole (3.27E+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: 6.425E-003 atm-m3/mole (6.510E+002 Pa-m3/mole)
VP: 0.0182 mm Hg (source: MPBPVP)
WS: 0.888 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -1.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.640
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4404
Biowin2 (Non-Linear Model) : 0.5639
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3884 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4259 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5668
Biowin6 (MITI Non-Linear Model): 0.4417
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4794
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): 2.41 Pa (0.0181 mm Hg)
Log Koa (Koawin est ): 6.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.24E-006
Octanol/air (Koa) model: 1.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.49E-005
Mackay model : 9.94E-005
Octanol/air (Koa) model: 8.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.7759 E-12 cm3/molecule-sec
Half-Life = 0.993 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.911 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.22E-005 (Junge-Pankow, Mackay avg)
8.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2258 L/kg (MCI method)
Log Koc: 3.354 (MCI method)
Koc : 5874 L/kg (Kow method)
Log Koc: 3.769 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.331E-002 L/mol-sec
Kb Half-Life at pH 8: 1.650 years
Kb Half-Life at pH 7: 16.497 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.135 (BCF = 1366 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1300 days (HL = 1.349 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.725 (BCF = 531.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.733 (BAF = 540.3)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 0.000322 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.383 hours
Half-Life from Model Lake : 177.3 hours (7.386 days)
Removal In Wastewater Treatment:
Total removal: 84.87 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 82.69 percent
Total to Air: 1.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.36 23.8 1000
Water 11.4 900 1000
Soil 85.8 1.8e+003 1000
Sediment 1.45 8.1e+003 0
Persistence Time: 938 hr