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CAS Num: 069486-14-2
SMILES : O=C(OC(C(CC1C2=CC)C2)C1C3)C3
CHEM : 5,8-Methano-2H-1-benzopyran-2-one, 6-ethylideneoctahydro-
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 1.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000419 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0558 (Modified Grain method)
Subcooled liquid VP: 0.000925 mm Hg (25 deg C, Mod-Grain method)
: 0.123 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1100
log Kow used: 1.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.779 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-004 atm-m3/mole (2.02E+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: 9.636E-008 atm-m3/mole (9.764E-003 Pa-m3/mole)
VP: 0.000419 mm Hg (source: MPBPVP)
WS: 1.1E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.92 (KowWin est)
Log Kaw used: -2.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8302
Biowin2 (Non-Linear Model) : 0.9874
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9145 (weeks )
Biowin4 (Primary Survey Model) : 3.7993 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6192
Biowin6 (MITI Non-Linear Model): 0.4745
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5326
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.123 Pa (0.000925 mm Hg)
Log Koa (Koawin est ): 4.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.43E-005
Octanol/air (Koa) model: 2.49E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000878
Mackay model : 0.00194
Octanol/air (Koa) model: 2E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.1160 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.308 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00141 (Junge-Pankow, Mackay avg)
2E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 697.5 L/kg (MCI method)
Log Koc: 2.844 (MCI method)
Koc : 83.47 L/kg (Kow method)
Log Koc: 1.922 (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 = 0.933 (BCF = 8.573 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7738 days (HL = 0.1683 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.896 (BCF = 7.872)
Log BAF Arnot-Gobas method (upper trophic) = 0.896 (BAF = 7.872)
log Kow used: 1.92 (estimated)
Volatilization from Water:
Henry LC: 0.0002 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.474 hours
Half-Life from Model Lake : 176 hours (7.333 days)
Removal In Wastewater Treatment:
Total removal: 10.81 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 percent
Total to Air: 8.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0796 0.514 1000
Water 20.3 360 1000
Soil 79.1 720 1000
Sediment 0.528 3.24e+003 0
Persistence Time: 410 hr