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CAS Number: 482-44-0
SMILES : C12C(OCC=C(C)C)C3OCCC3CC1CCC(=O)O2
CHEM : 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
MOL FOR: C16 H24 O4
MOL WT : 280.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.95E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000394 (Modified Grain method)
MP (exp database): 102 deg C
Subcooled liquid VP: 1.66E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00222 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 635.5
log Kow used: 1.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 413.37 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.08E-009 atm-m3/mole (6.16E-004 Pa-m3/mole)
Group Method: 6.00E-011 atm-m3/mole (6.08E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.712E-009 atm-m3/mole (1.735E-004 Pa-m3/mole)
VP: 2.95E-006 mm Hg (source: MPBPVP)
WS: 636 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.64 (KowWin est)
Log Kaw used: -6.605 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0935
Biowin2 (Non-Linear Model) : 0.0229
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7025 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6527 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4420
Biowin6 (MITI Non-Linear Model): 0.0908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1161
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): 0.00221 Pa (1.66E-005 mm Hg)
Log Koa (Koawin est ): 8.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00136
Octanol/air (Koa) model: 4.32E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0467
Mackay model : 0.0978
Octanol/air (Koa) model: 0.00344
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.0886 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.897 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):
0.0722 (Junge-Pankow, Mackay avg)
0.00344 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 388.2 L/kg (MCI method)
Log Koc: 2.589 (MCI method)
Koc : 38.5 L/kg (Kow method)
Log Koc: 1.585 (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 = 0.748 (BCF = 5.601 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7542 days (HL = 0.1761 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.678 (BCF = 4.761)
Log BAF Arnot-Gobas method (upper trophic) = 0.678 (BAF = 4.761)
log Kow used: 1.64 (estimated)
Volatilization from Water:
Henry LC: 6.08E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.612E+005 hours (6718 days)
Half-Life from Model Lake : 1.759E+006 hours (7.33E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 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 0.0152 0.472 1000
Water 17.6 900 1000
Soil 82 1.8e+003 1000
Sediment 0.38 8.1e+003 0
Persistence Time: 1.17e+003 hr