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CAS Number: 68165-37-7
SMILES : O=C(C(=C(C)C)CC)C(C)(C)C
CHEM :
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.515 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 68.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 37.89
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65.222 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 : 3.12E-004 atm-m3/mole (3.17E+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: 3.010E-003 atm-m3/mole (3.049E+002 Pa-m3/mole)
VP: 0.515 mm Hg (source: MPBPVP)
WS: 37.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: -1.894 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4903
Biowin2 (Non-Linear Model) : 0.1741
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5927 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4293 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4487
Biowin6 (MITI Non-Linear Model): 0.3650
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3415
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): 63.1 Pa (0.473 mm Hg)
Log Koa (Koawin est ): 5.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.76E-008
Octanol/air (Koa) model: 1.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.72E-006
Mackay model : 3.81E-006
Octanol/air (Koa) model: 9.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.9645 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.259 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):
2.76E-006 (Junge-Pankow, Mackay avg)
9.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 171.8 L/kg (MCI method)
Log Koc: 2.235 (MCI method)
Koc : 1607 L/kg (Kow method)
Log Koc: 3.206 (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 = 2.154 (BCF = 142.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2060 days (HL = 1.607 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.509 (BCF = 322.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.509 (BAF = 323.1)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 0.000312 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.758 hours
Half-Life from Model Lake : 149.8 hours (6.24 days)
Removal In Wastewater Treatment:
Total removal: 29.75 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 19.44 percent
Total to Air: 10.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0741 0.466 1000
Water 20 900 1000
Soil 79.7 1.8e+003 1000
Sediment 0.206 8.1e+003 0
Persistence Time: 565 hr