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
)-
CAS NUM: 026912-64-1
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
Subcooled liquid VP: 0.0543 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): 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 v0.99h):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.09E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.042E-004 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1064
Log Koc: 3.027
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 = 1.908 (BCF = 80.86)
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: 5.142 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 0.175 0.84 1000
Water 18.8 360 1000
Soil 80.3 720 1000
Sediment 0.67 3.24e+003 0
Persistence Time: 359 hr