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CAS Num: 070801-04-6
SMILES : CC(=O)C1CC2C(CC2C(CCC=C1C)C)C
CHEM : Ethanone, 1-(4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-enyl)
-, [1R-(1.alpha.,4E,9.beta.)]-
MOL FOR: C16 H26 O1
MOL WT : 234.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 306.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00109 (Modified Grain method)
VP (Pa, 25 deg C) : 0.145 (Modified Grain method)
Subcooled liquid VP: 0.0026 mm Hg (25 deg C, Mod-Grain method)
: 0.347 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.716
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.9611 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 : 3.98E-004 atm-m3/mole (4.03E+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: 1.238E-004 atm-m3/mole (1.254E+001 Pa-m3/mole)
VP: 0.00109 mm Hg (source: MPBPVP)
WS: 2.72 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -1.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.499
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6428
Biowin2 (Non-Linear Model) : 0.3159
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6587 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4874 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2815
Biowin6 (MITI Non-Linear Model): 0.0473
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2304
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): 0.347 Pa (0.0026 mm Hg)
Log Koa (Koawin est ): 6.499
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-006
Octanol/air (Koa) model: 7.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000312
Mackay model : 0.000692
Octanol/air (Koa) model: 6.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.4786 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.252 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):
0.000502 (Junge-Pankow, Mackay avg)
6.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4392 L/kg (MCI method)
Log Koc: 3.643 (MCI method)
Koc : 5320 L/kg (Kow method)
Log Koc: 3.726 (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 = 2.777 (BCF = 598.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3056 days (HL = 20.21 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.481 (BCF = 3024)
Log BAF Arnot-Gobas method (upper trophic) = 3.680 (BAF = 4786)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 0.000398 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.814 hours
Half-Life from Model Lake : 170 hours (7.083 days)
Removal In Wastewater Treatment:
Total removal: 69.12 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 63.70 percent
Total to Air: 4.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0384 0.51 1000
Water 10.6 900 1000
Soil 86.7 1.8e+003 1000
Sediment 2.67 8.1e+003 0
Persistence Time: 953 hr