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CAS Number:
SMILES : O=C1CC2(C)CCCC(C)(C)C2=C1
CHEM :
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0209 (Modified Grain method)
VP (Pa, 25 deg C) : 2.79 (Modified Grain method)
Subcooled liquid VP: 0.0417 mm Hg (25 deg C, Mod-Grain method)
: 5.55 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 54.75
log Kow used: 3.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.517 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.83E-005 atm-m3/mole (6.92E+000 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: 8.955E-005 atm-m3/mole (9.073E+000 Pa-m3/mole)
VP: 0.0209 mm Hg (source: MPBPVP)
WS: 54.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.53 (KowWin est)
Log Kaw used: -2.554 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.084
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3016
Biowin2 (Non-Linear Model) : 0.0316
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3585 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2614 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5211
Biowin6 (MITI Non-Linear Model): 0.5108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0166
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): 5.56 Pa (0.0417 mm Hg)
Log Koa (Koawin est ): 6.084
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.4E-007
Octanol/air (Koa) model: 2.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.95E-005
Mackay model : 4.32E-005
Octanol/air (Koa) model: 2.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.5024 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.537 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
3.13E-005 (Junge-Pankow, Mackay avg)
2.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 369.3 L/kg (MCI method)
Log Koc: 2.567 (MCI method)
Koc : 1184 L/kg (Kow method)
Log Koc: 3.073 (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 = 1.993 (BCF = 98.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1792 days (HL = 1.511 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.357 (BCF = 227.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.357 (BAF = 227.6)
log Kow used: 3.53 (estimated)
Volatilization from Water:
Henry LC: 6.83E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.81 hours
Half-Life from Model Lake : 251.7 hours (10.49 days)
Removal In Wastewater Treatment:
Total removal: 16.54 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 13.32 percent
Total to Air: 3.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.205 3.02 1000
Water 17 900 1000
Soil 82.5 1.8e+003 1000
Sediment 0.349 8.1e+003 0
Persistence Time: 902 hr