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CAS Number: 80623-07-0
SMILES : C1CC2(C(=O)OCC)C(C3)CC(C3)C2C1
CHEM : 4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethylester, (3
aa,4B,7B,7aa)-
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00749 (Modified Grain method)
VP (Pa, 25 deg C) : 0.999 (Modified Grain method)
Subcooled liquid VP: 0.0149 mm Hg (25 deg C, Mod-Grain method)
: 1.98 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 34.14
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.723 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.56E-004 atm-m3/mole (2.59E+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: 6.013E-005 atm-m3/mole (6.093E+000 Pa-m3/mole)
VP: 0.00749 mm Hg (source: MPBPVP)
WS: 34.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -1.980 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.570
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6386
Biowin2 (Non-Linear Model) : 0.9174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6669 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6227 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7093
Biowin6 (MITI Non-Linear Model): 0.6978
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0184
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): 1.99 Pa (0.0149 mm Hg)
Log Koa (Koawin est ): 5.570
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-006
Octanol/air (Koa) model: 9.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-005
Mackay model : 0.000121
Octanol/air (Koa) model: 7.3E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.1983 E-12 cm3/molecule-sec
Half-Life = 0.955 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.462 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.77E-005 (Junge-Pankow, Mackay avg)
7.3E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1263 L/kg (MCI method)
Log Koc: 3.101 (MCI method)
Koc : 700.2 L/kg (Kow method)
Log Koc: 2.845 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.070E-002 L/mol-sec
Kb Half-Life at pH 8: 158.228 days
Kb Half-Life at pH 7: 4.332 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.035 (BCF = 108.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4949 days (HL = 0.32 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.007 (BCF = 101.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.007 (BAF = 101.5)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 0.000256 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.774 hours
Half-Life from Model Lake : 173.1 hours (7.212 days)
Removal In Wastewater Treatment:
Total removal: 23.74 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.32 percent
Total to Air: 9.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.37 22.9 1000
Water 12.3 900 1000
Soil 85.4 1.8e+003 1000
Sediment 0.87 8.1e+003 0
Persistence Time: 911 hr