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CAS Number:
SMILES : O=C(C=CC)C(=C(C(C)C)CC)C
CHEM :
MOL FOR: C12 H20 O1
MOL WT : 180.29
------------------------------ 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) = 4.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 232.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.105 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 17.91
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.566 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 : 1.94E-004 atm-m3/mole (1.97E+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: 1.391E-003 atm-m3/mole (1.409E+002 Pa-m3/mole)
VP: 0.105 mm Hg (source: MPBPVP)
WS: 17.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.08 (KowWin est)
Log Kaw used: -2.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6685
Biowin2 (Non-Linear Model) : 0.4989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7783 (weeks )
Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3067
Biowin6 (MITI Non-Linear Model): 0.2039
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2406
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): 13.3 Pa (0.1 mm Hg)
Log Koa (Koawin est ): 6.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-007
Octanol/air (Koa) model: 3.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-006
Mackay model : 1.8E-005
Octanol/air (Koa) model: 2.98E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.8878 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 64.5478 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.628120 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.566 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.559 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.31E-005 (Junge-Pankow, Mackay avg)
2.98E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 416.4 L/kg (MCI method)
Log Koc: 2.619 (MCI method)
Koc : 2385 L/kg (Kow method)
Log Koc: 3.377 (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 = 2.361 (BCF = 229.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3314 days (HL = 2.145 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.720 (BCF = 525.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.722 (BAF = 526.7)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.422 hours
Half-Life from Model Lake : 171.7 hours (7.156 days)
Removal In Wastewater Treatment:
Total removal: 38.46 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 32.45 percent
Total to Air: 5.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.081 0.498 1000
Water 21.2 360 1000
Soil 78.3 720 1000
Sediment 0.359 3.24e+003 0
Persistence Time: 398 hr