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CAS Number: 67845-31-2
SMILES : O=C(OC(C(CC1C2)(C2)C)C1(C)C)CCC
CHEM : Butanoic acid, 1,3,3-trimethylbicyclo 2.2.1 hept-2-yl ester
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00769 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03 (Modified Grain method)
Subcooled liquid VP: 0.0147 mm Hg (25 deg C, Mod-Grain method)
: 1.96 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.405
log Kow used: 4.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0974 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.69E-004 atm-m3/mole (7.80E+001 Pa-m3/mole)
Group Method: 1.90E-004 atm-m3/mole (1.92E+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: 9.439E-004 atm-m3/mole (9.564E+001 Pa-m3/mole)
VP: 0.00769 mm Hg (source: MPBPVP)
WS: 2.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.84 (KowWin est)
Log Kaw used: -1.503 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4471
Biowin2 (Non-Linear Model) : 0.6121
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4194 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4461 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7082
Biowin6 (MITI Non-Linear Model): 0.6639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2080
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): 1.96 Pa (0.0147 mm Hg)
Log Koa (Koawin est ): 6.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-006
Octanol/air (Koa) model: 5.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-005
Mackay model : 0.000122
Octanol/air (Koa) model: 4.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0457 E-12 cm3/molecule-sec
Half-Life = 1.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.189 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.89E-005 (Junge-Pankow, Mackay avg)
4.33E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1445 L/kg (MCI method)
Log Koc: 3.160 (MCI method)
Koc : 3441 L/kg (Kow method)
Log Koc: 3.537 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec
Kb Half-Life at pH 8: 162.025 days
Kb Half-Life at pH 7: 4.436 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.860 (BCF = 724.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0079 days (HL = 1.018 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.603 (BCF = 400.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.605 (BAF = 402.4)
log Kow used: 4.84 (estimated)
Volatilization from Water:
Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.144 hours
Half-Life from Model Lake : 192.6 hours (8.026 days)
Removal In Wastewater Treatment:
Total removal: 73.02 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 70.30 percent
Total to Air: 2.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 28.4 1000
Water 12.7 900 1000
Soil 84.9 1.8e+003 1000
Sediment 1.02 8.1e+003 0
Persistence Time: 946 hr