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CAS Number: 7299-41-4
SMILES : CC1(O)CCC(CC1)C(=C)C
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0312 (Modified Grain method)
VP (Pa, 25 deg C) : 4.16 (Modified Grain method)
MP (exp database): 32.5 deg C
BP (exp database): 210 deg C
Subcooled liquid VP: 0.0364 mm Hg (25 deg C, Mod-Grain method)
: 4.85 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 287.6
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2200 mg/L (15 deg C)
Exper. Ref: STEPHEN,H & STEPHEN,T (1963)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1328.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-005 atm-m3/mole (1.36E+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: 2.202E-005 atm-m3/mole (2.231E+000 Pa-m3/mole)
VP: 0.0312 mm Hg (source: MPBPVP)
WS: 288 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -3.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.671
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4902
Biowin2 (Non-Linear Model) : 0.2880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4717 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4254
Biowin6 (MITI Non-Linear Model): 0.3507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2449
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): 4.85 Pa (0.0364 mm Hg)
Log Koa (Koawin est ): 6.671
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.18E-007
Octanol/air (Koa) model: 1.15E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.23E-005
Mackay model : 4.94E-005
Octanol/air (Koa) model: 9.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.6850 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.925 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.59E-005 (Junge-Pankow, Mackay avg)
9.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.42 L/kg (MCI method)
Log Koc: 1.894 (MCI method)
Koc : 251.1 L/kg (Kow method)
Log Koc: 2.400 (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 = 1.917 (BCF = 82.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0974 days (HL = 0.7991 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.176 (BCF = 150)
Log BAF Arnot-Gobas method (upper trophic) = 2.176 (BAF = 150)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 55.53 hours (2.314 days)
Half-Life from Model Lake : 709.9 hours (29.58 days)
Removal In Wastewater Treatment:
Total removal: 11.77 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.93 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.214 3.3 1000
Water 25.8 900 1000
Soil 73.9 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 825 hr