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CAS Num: 026912-64-1
SMILES : C=CCOC1C2C3C(CC=C3)C(C2)C1
CHEM : 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-5(or 6)-(2-propenyloxy
)-
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 245.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0512 (Modified Grain method)
VP (Pa, 25 deg C) : 6.83 (Modified Grain method)
Subcooled liquid VP: 0.0543 mm Hg (25 deg C, Mod-Grain method)
: 7.24 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 62.79
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.44 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-003 atm-m3/mole (1.11E+002 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: 2.042E-004 atm-m3/mole (2.069E+001 Pa-m3/mole)
VP: 0.0512 mm Hg (source: MPBPVP)
WS: 62.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -1.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.741
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3096
Biowin2 (Non-Linear Model) : 0.0422
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7700 (weeks )
Biowin4 (Primary Survey Model) : 3.5635 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3493
Biowin6 (MITI Non-Linear Model): 0.0801
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0744
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): 7.24 Pa (0.0543 mm Hg)
Log Koa (Koawin est ): 4.741
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E-007
Octanol/air (Koa) model: 1.35E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.5E-005
Mackay model : 3.31E-005
Octanol/air (Koa) model: 1.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.7124 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.192 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec
Half-Life = 0.054 Days (at 7E11 mol/cm3)
Half-Life = 1.297 Hrs
Fraction sorbed to airborne particulates (phi):
2.41E-005 (Junge-Pankow, Mackay avg)
1.08E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2110 L/kg (MCI method)
Log Koc: 3.324 (MCI method)
Koc : 512.4 L/kg (Kow method)
Log Koc: 2.710 (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 = 1.902 (BCF = 79.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5105 days (HL = 3.239 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.337 (BCF = 217.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.338 (BAF = 217.5)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 0.00109 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.149 hours
Half-Life from Model Lake : 139.1 hours (5.796 days)
Removal In Wastewater Treatment:
Total removal: 37.45 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 9.04 percent
Total to Air: 28.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 0.84 1000
Water 17.3 360 1000
Soil 81.3 720 1000
Sediment 1.19 3.24e+003 0
Persistence Time: 388 hr