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CAS Num: 017369-60-7
SMILES : O=C1C(C)=C(C)C(C)C(CC)(C)C1
CHEM :
MOL FOR: C12 H20 O1
MOL WT : 180.29
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0272 (Modified Grain method)
VP (Pa, 25 deg C) : 3.63 (Modified Grain method)
Subcooled liquid VP: 0.0423 mm Hg (25 deg C, Mod-Grain method)
: 5.64 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.21
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.242 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 : 1.83E-004 atm-m3/mole (1.85E+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: 3.543E-004 atm-m3/mole (3.590E+001 Pa-m3/mole)
VP: 0.0272 mm Hg (source: MPBPVP)
WS: 18.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -2.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4846
Biowin2 (Non-Linear Model) : 0.1509
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5661 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4120 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4448
Biowin6 (MITI Non-Linear Model): 0.3072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3425
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): 5.64 Pa (0.0423 mm Hg)
Log Koa (Koawin est ): 6.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.32E-007
Octanol/air (Koa) model: 3.85E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.92E-005
Mackay model : 4.26E-005
Octanol/air (Koa) model: 3.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.1705 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.232 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
3.09E-005 (Junge-Pankow, Mackay avg)
3.08E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 360.7 L/kg (MCI method)
Log Koc: 2.557 (MCI method)
Koc : 2355 L/kg (Kow method)
Log Koc: 3.372 (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 = 2.355 (BCF = 226.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1328 days (HL = 1.358 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.593 (BCF = 391.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.593 (BAF = 391.8)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 0.000183 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.666 hours
Half-Life from Model Lake : 174.4 hours (7.267 days)
Removal In Wastewater Treatment:
Total removal: 37.80 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 32.03 percent
Total to Air: 5.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0442 0.465 1000
Water 15.7 900 1000
Soil 84 1.8e+003 1000
Sediment 0.315 8.1e+003 0
Persistence Time: 791 hr