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CAS Num: 017511-60-3
SMILES : O=C(OC(C(C(C(C12)C=C3)C3)C1)C2)CC
CHEM : 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, propanoate
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 267.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00706 (Modified Grain method)
VP (Pa, 25 deg C) : 0.941 (Modified Grain method)
Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)
: 1.44 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 57.27
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2572 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-004 atm-m3/mole (2.28E+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: 3.346E-005 atm-m3/mole (3.390E+000 Pa-m3/mole)
VP: 0.00706 mm Hg (source: MPBPVP)
WS: 57.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -2.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.376
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8235
Biowin2 (Non-Linear Model) : 0.9846
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8835 (weeks )
Biowin4 (Primary Survey Model) : 3.7791 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6258
Biowin6 (MITI Non-Linear Model): 0.3977
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6445
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.44 Pa (0.0108 mm Hg)
Log Koa (Koawin est ): 5.376
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-006
Octanol/air (Koa) model: 5.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-005
Mackay model : 0.000167
Octanol/air (Koa) model: 4.67E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.7189 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.895 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.000121 (Junge-Pankow, Mackay avg)
4.67E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1271 L/kg (MCI method)
Log Koc: 3.104 (MCI method)
Koc : 509.3 L/kg (Kow method)
Log Koc: 2.707 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec
Kb Half-Life at pH 8: 315.342 days
Kb Half-Life at pH 7: 8.634 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.869 (BCF = 74.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3342 days (HL = 0.4632 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.021 (BCF = 105)
Log BAF Arnot-Gobas method (upper trophic) = 2.021 (BAF = 105)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 0.000225 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.203 hours
Half-Life from Model Lake : 177.2 hours (7.383 days)
Removal In Wastewater Treatment:
Total removal: 18.27 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.25 percent
Total to Air: 8.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.151 1.01 1000
Water 19.5 360 1000
Soil 79.5 720 1000
Sediment 0.849 3.24e+003 0
Persistence Time: 418 hr