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CAS Number: 27135-90-6
SMILES : COC3C=CC2C3C1CCC2C1
CHEM : 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydromethoxy-
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 205.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.391 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 52.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 115.2
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 43.789 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.32E-004 atm-m3/mole (8.43E+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: 7.335E-004 atm-m3/mole (7.432E+001 Pa-m3/mole)
VP: 0.391 mm Hg (source: MPBPVP)
WS: 115 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: -1.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.698
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) : 0.4185
Biowin6 (MITI Non-Linear Model): 0.1420
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4814
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): 48 Pa (0.36 mm Hg)
Log Koa (Koawin est ): 4.698
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25E-008
Octanol/air (Koa) model: 1.22E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.26E-006
Mackay model : 5E-006
Octanol/air (Koa) model: 9.8E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.6234 E-12 cm3/molecule-sec
Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.720 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):
3.63E-006 (Junge-Pankow, Mackay avg)
9.8E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 635.2 L/kg (MCI method)
Log Koc: 2.803 (MCI method)
Koc : 417.9 L/kg (Kow method)
Log Koc: 2.621 (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 v3.01):
Log BCF from regression-based method = 1.795 (BCF = 62.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3078 days (HL = 2.032 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.169 (BCF = 147.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.169 (BAF = 147.6)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 0.000832 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.21 hours
Half-Life from Model Lake : 131.6 hours (5.482 days)
Removal In Wastewater Treatment:
Total removal: 31.39 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 7.00 percent
Total to Air: 24.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.211 0.982 1000
Water 19.9 360 1000
Soil 79.4 720 1000
Sediment 0.477 3.24e+003 0
Persistence Time: 350 hr