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CAS Number: 20482-11-5
SMILES : O(C(C1)(C=C)C)C(C1)C(C(=O)CC=C(C)C)C
CHEM : 5-Hepten-3-one, 2-(5-ethenyltetrahydro-5-methyl-2-furanyl)-6-methyl-,
[2S-[2.alpha.(R*),5.alpha.]]- (9CI)
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00237 (Modified Grain method)
VP (Pa, 25 deg C) : 0.316 (Modified Grain method)
Subcooled liquid VP: 0.00475 mm Hg (25 deg C, Mod-Grain method)
: 0.633 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 18.13
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 183.31 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-007 atm-m3/mole (5.70E-002 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: 4.065E-005 atm-m3/mole (4.119E+000 Pa-m3/mole)
VP: 0.00237 mm Hg (source: MPBPVP)
WS: 18.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -4.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1106
Biowin2 (Non-Linear Model) : 0.0026
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4336 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3213 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2728
Biowin6 (MITI Non-Linear Model): 0.0905
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1001
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): 0.633 Pa (0.00475 mm Hg)
Log Koa (Koawin est ): 8.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.74E-006
Octanol/air (Koa) model: 5.87E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000171
Mackay model : 0.000379
Octanol/air (Koa) model: 0.00468
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.7776 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.819 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000275 (Junge-Pankow, Mackay avg)
0.00468 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 507.4 L/kg (MCI method)
Log Koc: 2.705 (MCI method)
Koc : 1255 L/kg (Kow method)
Log Koc: 3.099 (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 = 2.132 (BCF = 135.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0828 days (HL = 0.8264 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.336 (BCF = 216.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.336 (BAF = 216.8)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 5.62E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1603 hours (66.8 days)
Half-Life from Model Lake : 1.762E+004 hours (734.1 days)
Removal In Wastewater Treatment:
Total removal: 19.76 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 19.50 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0217 0.459 1000
Water 19.3 900 1000
Soil 80.1 1.8e+003 1000
Sediment 0.541 8.1e+003 0
Persistence Time: 1.02e+003 hr