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CAS Number: 104595-96-2
SMILES : CCCCCC1C(O1)C=O
CHEM :
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.37 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 49.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 954.2
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18055 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-006 atm-m3/mole (3.27E-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: 7.255E-005 atm-m3/mole (7.351E+000 Pa-m3/mole)
VP: 0.37 mm Hg (source: MPBPVP)
WS: 954 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (KowWin est)
Log Kaw used: -3.879 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7255
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1969 (weeks )
Biowin4 (Primary Survey Model) : 4.0985 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9249
Biowin6 (MITI Non-Linear Model): 0.9266
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4870
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 45.2 Pa (0.339 mm Hg)
Log Koa (Koawin est ): 6.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E-008
Octanol/air (Koa) model: 3.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-006
Mackay model : 5.31E-006
Octanol/air (Koa) model: 2.7E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.6689 E-12 cm3/molecule-sec
Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.639 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.85E-006 (Junge-Pankow, Mackay avg)
2.7E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 71.66 L/kg (Kow method)
Log Koc: 1.855 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 9.708E-006 L/mol-sec
Ka Half-Life at pH 7: 2.262E+004 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.161 (BCF = 14.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5812 days (HL = 0.2623 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.214 (BCF = 16.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.214 (BAF = 16.37)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 3.23E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 217.4 hours (9.057 days)
Half-Life from Model Lake : 2471 hours (103 days)
Removal In Wastewater Treatment:
Total removal: 2.75 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.14 9.28 1000
Water 39.8 360 1000
Soil 58.9 720 1000
Sediment 0.0897 3.24e+003 0
Persistence Time: 371 hr