SMILES : O(C(C(C(C(C12)CC3)C3)C2)(CC4)C1)C4
CHEM : Spiro[furan-2(3H),5 -[4,7]methano[5H]indene], decahydro-
CAS NUM: 068480-11-5
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 248.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0296 (Modified Grain method)
Subcooled liquid VP: 0.0458 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 41.28
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29.49 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.26E-005 atm-m3/mole
Group Method: 7.92E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.814E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -2.422 (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) : 0.1247
Biowin2 (Non-Linear Model) : 0.0076
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5534 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4071 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4167
Biowin6 (MITI Non-Linear Model): 0.2043
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5577
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): 6.11 Pa (0.0458 mm Hg)
Log Koa (Koawin est ): 6.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.91E-007
Octanol/air (Koa) model: 2.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-005
Mackay model : 3.93E-005
Octanol/air (Koa) model: 2.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.1406 E-12 cm3/molecule-sec
Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.317 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1054
Log Koc: 3.023
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.063 (BCF = 115.6)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 9.26E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.2 hours
Half-Life from Model Lake : 227.4 hours (9.473 days)
Removal In Wastewater Treatment:
Total removal: 18.83 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.73 percent
Total to Air: 3.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.587 10.6 1000
Water 14 900 1000
Soil 84.1 1.8e+003 1000
Sediment 1.26 8.1e+003 0
Persistence Time: 985 hr