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CAS Number: 36861-47-9
SMILES : O=C(C(C(C1(C)C)CC2)=Cc(ccc(c3)C)c3)C12C
CHEM :
MOL FOR: C18 H22 O1
MOL WT : 254.38
------------------------------ 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) = 5.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 349.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00202 (Modified Grain method)
Subcooled liquid VP: 0.000136 mm Hg (25 deg C, Mod-Grain method)
: 0.0182 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1966
log Kow used: 5.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.096048 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 : 2.15E-006 atm-m3/mole (2.18E-001 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: 2.588E-005 atm-m3/mole (2.622E+000 Pa-m3/mole)
VP: 1.52E-005 mm Hg (source: MPBPVP)
WS: 0.197 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.92 (KowWin est)
Log Kaw used: -4.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3201
Biowin2 (Non-Linear Model) : 0.0193
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1155 (months )
Biowin4 (Primary Survey Model) : 3.0831 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3420
Biowin6 (MITI Non-Linear Model): 0.1226
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4906
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): 0.0181 Pa (0.000136 mm Hg)
Log Koa (Koawin est ): 9.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000165
Octanol/air (Koa) model: 0.00232
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00594
Mackay model : 0.0131
Octanol/air (Koa) model: 0.157
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.9706 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.443 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.0095 (Junge-Pankow, Mackay avg)
0.157 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.229E+004 L/kg (MCI method)
Log Koc: 4.089 (MCI method)
Koc : 2.484E+004 L/kg (Kow method)
Log Koc: 4.395 (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 = 3.573 (BCF = 3744 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2689 days (HL = 18.58 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.705 (BCF = 5071)
Log BAF Arnot-Gobas method (upper trophic) = 4.666 (BAF = 4.637e+004)
log Kow used: 5.92 (estimated)
Volatilization from Water:
Henry LC: 2.15E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 436 hours (18.16 days)
Half-Life from Model Lake : 4890 hours (203.7 days)
Removal In Wastewater Treatment:
Total removal: 91.78 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.01 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 0.0317 1.19 1000
Water 11.9 1.44e+003 1000
Soil 77.3 2.88e+003 1000
Sediment 10.8 1.3e+004 0
Persistence Time: 1.79e+003 hr