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CAS Num: 067633-92-5
SMILES : O(C(OCC)C(C(C(C(C12)CC=3)C3)C1)C2)CC
CHEM : 4,7-Methano-1H-indene, 5-(diethoxymethyl)-3a,4,5,6,7,7a-hexahydro-
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 3.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 286.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00358 (Modified Grain method)
VP (Pa, 25 deg C) : 0.478 (Modified Grain method)
Subcooled liquid VP: 0.0069 mm Hg (25 deg C, Mod-Grain method)
: 0.92 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 20.29
log Kow used: 3.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5612 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-004 atm-m3/mole (1.16E+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: 5.487E-005 atm-m3/mole (5.560E+000 Pa-m3/mole)
VP: 0.00358 mm Hg (source: MPBPVP)
WS: 20.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.68 (KowWin est)
Log Kaw used: -2.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0597
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6595 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4873 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1947
Biowin6 (MITI Non-Linear Model): 0.0267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2613
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): 0.92 Pa (0.0069 mm Hg)
Log Koa (Koawin est ): 6.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.26E-006
Octanol/air (Koa) model: 2.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000118
Mackay model : 0.000261
Octanol/air (Koa) model: 2.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.6474 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.464 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):
0.000189 (Junge-Pankow, Mackay avg)
2.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1614 L/kg (MCI method)
Log Koc: 3.208 (MCI method)
Koc : 601.8 L/kg (Kow method)
Log Koc: 2.779 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.094 (BCF = 124.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4855 days (HL = 3.058 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.558 (BCF = 361.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.559 (BAF = 362.4)
log Kow used: 3.68 (estimated)
Volatilization from Water:
Henry LC: 0.000114 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.465 hours
Half-Life from Model Lake : 232.2 hours (9.673 days)
Removal In Wastewater Treatment:
Total removal: 21.92 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 17.17 percent
Total to Air: 4.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0617 0.936 1000
Water 13.6 900 1000
Soil 85.1 1.8e+003 1000
Sediment 1.23 8.1e+003 0
Persistence Time: 968 hr