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CAS Number: 23262-34-2
SMILES : o(cc1)cc1CCC=C(C)CCC=C(C)C
CHEM : FURAN, 3-(4,8-DIMETHYL-3,7-NONADIENYL)-, (E)-
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 6.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00375 (Modified Grain method)
VP (Pa, 25 deg C) : 0.5 (Modified Grain method)
Subcooled liquid VP: 0.00402 mm Hg (25 deg C, Mod-Grain method)
: 0.536 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.09811
log Kow used: 6.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.68751 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-001 atm-m3/mole (1.10E+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: 1.098E-002 atm-m3/mole (1.113E+003 Pa-m3/mole)
VP: 0.00375 mm Hg (source: MPBPVP)
WS: 0.0981 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.50 (KowWin est)
Log Kaw used: 0.649 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.851
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6983
Biowin2 (Non-Linear Model) : 0.6190
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6418 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4642 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1934
Biowin6 (MITI Non-Linear Model): 0.1055
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1202
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): 0.536 Pa (0.00402 mm Hg)
Log Koa (Koawin est ): 5.851
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.6E-006
Octanol/air (Koa) model: 1.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000202
Mackay model : 0.000448
Octanol/air (Koa) model: 1.39E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 279.4397 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.559 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000325 (Junge-Pankow, Mackay avg)
1.39E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.02E+004 L/kg (MCI method)
Log Koc: 4.604 (MCI method)
Koc : 4.375E+005 L/kg (Kow method)
Log Koc: 5.641 (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 = 3.958 (BCF = 9077 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1910 days (HL = 15.52 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.513 (BCF = 3255)
Log BAF Arnot-Gobas method (upper trophic) = 4.886 (BAF = 7.685e+004)
log Kow used: 6.50 (estimated)
Volatilization from Water:
Henry LC: 0.109 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.516 hours
Half-Life from Model Lake : 140.4 hours (5.851 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.97 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 79.80 percent
Total to Air: 15.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0365 0.237 1000
Water 12.9 900 1000
Soil 61.6 1.8e+003 1000
Sediment 25.4 8.1e+003 0
Persistence Time: 640 hr