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CAS Number: 20085-85-2
SMILES : Cc1coc2c1C(=O)C(C(C2)(C)C=C)C(=C)C
CHEM : (5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofu
ran-4-one
MOL FOR: C15 H18 O2
MOL WT : 230.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000242 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0323 (Modified Grain method)
Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)
: 0.135 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.441
log Kow used: 5.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.6192 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-005 atm-m3/mole (2.54E+000 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: 5.089E-005 atm-m3/mole (5.157E+000 Pa-m3/mole)
VP: 0.000242 mm Hg (source: MPBPVP)
WS: 1.44 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.06 (KowWin est)
Log Kaw used: -2.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5701
Biowin2 (Non-Linear Model) : 0.2169
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3059 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2027 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2505
Biowin6 (MITI Non-Linear Model): 0.0734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9663
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): 0.135 Pa (0.00101 mm Hg)
Log Koa (Koawin est ): 8.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-005
Octanol/air (Koa) model: 2.76E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000804
Mackay model : 0.00178
Octanol/air (Koa) model: 0.0022
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.5012 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.647 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00129 (Junge-Pankow, Mackay avg)
0.0022 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3899 L/kg (MCI method)
Log Koc: 3.591 (MCI method)
Koc : 8309 L/kg (Kow method)
Log Koc: 3.920 (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 = 2.422 (BCF = 264.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4361 days (HL = 2.729 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.004 (BCF = 1008)
Log BAF Arnot-Gobas method (upper trophic) = 3.022 (BAF = 1052)
log Kow used: 5.06 (estimated)
Volatilization from Water:
Henry LC: 2.5E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.09 hours (1.545 days)
Half-Life from Model Lake : 531.9 hours (22.16 days)
Removal In Wastewater Treatment:
Total removal: 79.60 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.70 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0605 1.21 1000
Water 15.7 900 1000
Soil 80.8 1.8e+003 1000
Sediment 3.49 8.1e+003 0
Persistence Time: 1.06e+003 hr