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CAS Number: 99671-97-3
SMILES : Cc1c2c3c(cc1)C(=COC3=C(C(=O)C2(=O))C)CCC=C(C)C
CHEM :
MOL FOR: C20 H20 O3
MOL WT : 308.38
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 441.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.9E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.54E-006 (Modified Grain method)
Subcooled liquid VP: 8.06E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06461
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.51503 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 : 6.10E-009 atm-m3/mole (6.18E-004 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: 1.193E-007 atm-m3/mole (1.209E-002 Pa-m3/mole)
VP: 1.9E-008 mm Hg (source: MPBPVP)
WS: 0.0646 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: -6.603 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.723
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3080
Biowin2 (Non-Linear Model) : 0.0144
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4342 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3245 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0335
Biowin6 (MITI Non-Linear Model): 0.0069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3176
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): 0.000107 Pa (8.06E-007 mm Hg)
Log Koa (Koawin est ): 12.723
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0279
Octanol/air (Koa) model: 1.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.502
Mackay model : 0.691
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 219.2431 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.585 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 70.300003 E-17 cm3/molecule-sec
Half-Life = 0.016 Days (at 7E11 mol/cm3)
Half-Life = 23.474 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.596 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 161.5 L/kg (MCI method)
Log Koc: 2.208 (MCI method)
Koc : 5769 L/kg (Kow method)
Log Koc: 3.761 (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 = 3.708 (BCF = 5100 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2059 days (HL = 16.07 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.630 (BCF = 4263)
Log BAF Arnot-Gobas method (upper trophic) = 4.686 (BAF = 4.853e+004)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 6.1E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.686E+005 hours (7023 days)
Half-Life from Model Lake : 1.839E+006 hours (7.662E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.60 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.83 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0128 0.293 1000
Water 21.3 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.196 8.1e+003 0
Persistence Time: 1.02e+003 hr