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CAS Number: 5445-31-8
SMILES : O=C(C(C)C)CCCCCC
CHEM : 3-NONANONE, 2-METHYL-
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ 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) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 192.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.729 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 97.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 151.3
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 210.05 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.60E-004 atm-m3/mole (3.65E+001 Pa-m3/mole)
Group Method: 6.89E-004 atm-m3/mole (6.99E+001 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: 9.907E-004 atm-m3/mole (1.004E+002 Pa-m3/mole)
VP: 0.729 mm Hg (source: MPBPVP)
WS: 151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -1.832 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.962
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7884
Biowin2 (Non-Linear Model) : 0.8985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1297 (weeks )
Biowin4 (Primary Survey Model) : 3.8691 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5626
Biowin6 (MITI Non-Linear Model): 0.7219
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1482
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): 89.1 Pa (0.668 mm Hg)
Log Koa (Koawin est ): 4.962
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.37E-008
Octanol/air (Koa) model: 2.25E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.22E-006
Mackay model : 2.69E-006
Octanol/air (Koa) model: 1.8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0000 E-12 cm3/molecule-sec
Half-Life = 0.891 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.696 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.96E-006 (Junge-Pankow, Mackay avg)
1.8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 148.4 L/kg (MCI method)
Log Koc: 2.171 (MCI method)
Koc : 711.2 L/kg (Kow method)
Log Koc: 2.852 (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 = 1.732 (BCF = 53.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4570 days (HL = 0.3492 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.854 (BCF = 71.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.854 (BAF = 71.48)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.338 hours
Half-Life from Model Lake : 130.3 hours (5.43 days)
Removal In Wastewater Treatment:
Total removal: 27.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 6.01 percent
Total to Air: 21.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.16 21.4 1000
Water 26.3 360 1000
Soil 68.3 720 1000
Sediment 0.202 3.24e+003 0
Persistence Time: 277 hr