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CAS Number: 68043-00-5
SMILES : O=C1C(CC=CCC)=C(C)CC1
CHEM :
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 256.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0212 (Modified Grain method)
VP (Pa, 25 deg C) : 2.83 (Modified Grain method)
BP (exp database): 258 deg C
Subcooled liquid VP: 0.0291 mm Hg (25 deg C, Mod-Grain method)
: 3.89 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 60.54
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.753 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 : 1.21E-004 atm-m3/mole (1.23E+001 Pa-m3/mole)
Group Method: 2.18E-005 atm-m3/mole (2.21E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.568E-005 atm-m3/mole (7.668E+000 Pa-m3/mole)
VP: 0.0212 mm Hg (source: MPBPVP)
WS: 60.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -2.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.856
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7846
Biowin2 (Non-Linear Model) : 0.8877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1121 (weeks )
Biowin4 (Primary Survey Model) : 3.8576 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4927
Biowin6 (MITI Non-Linear Model): 0.5113
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3678
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): 3.88 Pa (0.0291 mm Hg)
Log Koa (Koawin est ): 5.856
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.73E-007
Octanol/air (Koa) model: 1.76E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.79E-005
Mackay model : 6.19E-005
Octanol/air (Koa) model: 1.41E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 160.4540 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 168.0540 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.764 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 61.059372 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 68.059372 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.450 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.404 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
4.49E-005 (Junge-Pankow, Mackay avg)
1.41E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 295.1 L/kg (MCI method)
Log Koc: 2.470 (MCI method)
Koc : 1214 L/kg (Kow method)
Log Koc: 3.084 (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 = 2.011 (BCF = 102.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0836 days (HL = 0.8249 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.257 (BCF = 180.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.257 (BAF = 180.5)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 35.73 hours (1.489 days)
Half-Life from Model Lake : 497.2 hours (20.72 days)
Removal In Wastewater Treatment:
Total removal: 15.17 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.95 percent
Total to Air: 1.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0415 0.352 1000
Water 25 360 1000
Soil 74.6 720 1000
Sediment 0.321 3.24e+003 0
Persistence Time: 440 hr