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CAS Number: 20809-46-5
SMILES : O=C(CCC)CCC(C)C
CHEM : 4-OCTANONE, 7-METHYL-
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 2.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 172.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 193 (Mean VP of Antoine & Grain methods)
BP (exp database): 178 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 457.7
log Kow used: 2.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 658.42 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.71E-004 atm-m3/mole (2.75E+001 Pa-m3/mole)
Group Method: 3.79E-004 atm-m3/mole (3.84E+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: 5.929E-004 atm-m3/mole (6.008E+001 Pa-m3/mole)
VP: 1.45 mm Hg (source: MPBPVP)
WS: 458 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.64 (KowWin est)
Log Kaw used: -1.955 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.595
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6867
Biowin2 (Non-Linear Model) : 0.6308
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8624 (weeks )
Biowin4 (Primary Survey Model) : 3.6203 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5549
Biowin6 (MITI Non-Linear Model): 0.7169
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1436
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): 176 Pa (1.32 mm Hg)
Log Koa (Koawin est ): 4.595
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-008
Octanol/air (Koa) model: 9.66E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-007
Mackay model : 1.36E-006
Octanol/air (Koa) model: 7.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.7343 E-12 cm3/molecule-sec
Half-Life = 0.840 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.079 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.9E-007 (Junge-Pankow, Mackay avg)
7.73E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.81 L/kg (MCI method)
Log Koc: 1.902 (MCI method)
Koc : 381 L/kg (Kow method)
Log Koc: 2.581 (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 = 1.408 (BCF = 25.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6303 days (HL = 0.2343 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.484 (BCF = 30.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.484 (BAF = 30.47)
log Kow used: 2.64 (estimated)
Volatilization from Water:
Henry LC: 0.000379 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.059 hours
Half-Life from Model Lake : 133.4 hours (5.557 days)
Removal In Wastewater Treatment:
Total removal: 17.61 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.13 percent
Total to Air: 14.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.72 20.2 1000
Water 28.7 360 1000
Soil 66.5 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 280 hr