SMILES : O(C(C(C(C(C12)CC=3)C3)C1)C2)C
CHEM : 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-5-methoxy-
CAS NUM: 053018-24-9
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 209.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.329 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 442.4
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 113.17 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.32E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.607E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -1.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.008
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3220
Biowin2 (Non-Linear Model) : 0.0599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8275 (weeks )
Biowin4 (Primary Survey Model) : 3.6010 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3592
Biowin6 (MITI Non-Linear Model): 0.1012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1894
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): 40.5 Pa (0.304 mm Hg)
Log Koa (Koawin est ): 4.008
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.4E-008
Octanol/air (Koa) model: 2.5E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.67E-006
Mackay model : 5.92E-006
Octanol/air (Koa) model: 2E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.5446 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.677 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): 4.3E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 312.9
Log Koc: 2.495
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 = 1.256 (BCF = 18.05)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 0.000832 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.097 hours
Half-Life from Model Lake : 131.6 hours (5.482 days)
Removal In Wastewater Treatment:
Total removal: 28.25 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.57 percent
Total to Air: 25.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.359 0.975 1000
Water 29.2 360 1000
Soil 70.2 720 1000
Sediment 0.217 3.24e+003 0
Persistence Time: 243 hr