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CAS Num: 068698-57-7
SMILES : O=C(OC)C(C(C(=C(C12)C(=C)C)C)(C1)C)C2
CHEM : Bicyclo 2.2.1 hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methyle
thenyl)-, methyl ester
MOL FOR: C14 H20 O2
MOL WT : 220.31
------------------------------ 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) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 268.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00469 (Modified Grain method)
VP (Pa, 25 deg C) : 0.625 (Modified Grain method)
Subcooled liquid VP: 0.0101 mm Hg (25 deg C, Mod-Grain method)
: 1.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.909
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.332 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.76E-004 atm-m3/mole (6.85E+001 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: 4.674E-004 atm-m3/mole (4.736E+001 Pa-m3/mole)
VP: 0.00469 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: 4.77 (KowWin est)
Log Kaw used: -1.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.329
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6329
Biowin2 (Non-Linear Model) : 0.9035
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6404 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6054 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5464
Biowin6 (MITI Non-Linear Model): 0.3451
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0472
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): 1.35 Pa (0.0101 mm Hg)
Log Koa (Koawin est ): 6.329
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-006
Octanol/air (Koa) model: 5.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-005
Mackay model : 0.000178
Octanol/air (Koa) model: 4.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 263.9245 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.179 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
0.000129 (Junge-Pankow, Mackay avg)
4.19E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1471 L/kg (MCI method)
Log Koc: 3.168 (MCI method)
Koc : 3147 L/kg (Kow method)
Log Koc: 3.498 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec
Kb Half-Life at pH 8: 638.399 years
Kb Half-Life at pH 7: 6383.988 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.813 (BCF = 649.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3477 days (HL = 2.227 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.901 (BCF = 796.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.908 (BAF = 808.2)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 0.000676 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.8 hours
Half-Life from Model Lake : 155 hours (6.459 days)
Removal In Wastewater Treatment:
Total removal: 72.67 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 65.32 percent
Total to Air: 6.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0109 0.11 1000
Water 11.6 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.954 8.1e+003 0
Persistence Time: 810 hr