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CAS Num: 027458-94-2
SMILES : CC(C)CCCCCCO
CHEM : Isononanol
MOL FOR: C9 H20 O1
MOL WT : 144.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 208.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0198 (Modified Grain method)
VP (Pa, 25 deg C) : 2.63 (Modified Grain method)
MP (exp database): 64.5 deg C
BP (exp database): 206 deg C
Subcooled liquid VP: 0.0463 mm Hg (25 deg C, Mod-Grain method)
: 6.17 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 459.7
log Kow used: 3.22 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 461 mg/L (15 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 413.45 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.12E-005 atm-m3/mole (4.17E+000 Pa-m3/mole)
Group Method: 6.58E-005 atm-m3/mole (6.67E+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: 8.176E-006 atm-m3/mole (8.284E-001 Pa-m3/mole)
VP: 0.0198 mm Hg (source: MPBPVP)
WS: 460 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.22 (KowWin est)
Log Kaw used: -2.774 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.994
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8376
Biowin2 (Non-Linear Model) : 0.8887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0403 (weeks )
Biowin4 (Primary Survey Model) : 3.7691 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6908
Biowin6 (MITI Non-Linear Model): 0.8678
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7998
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): 6.17 Pa (0.0463 mm Hg)
Log Koa (Koawin est ): 5.994
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.86E-007
Octanol/air (Koa) model: 2.42E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.76E-005
Mackay model : 3.89E-005
Octanol/air (Koa) model: 1.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9469 E-12 cm3/molecule-sec
Half-Life = 0.767 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.203 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.82E-005 (Junge-Pankow, Mackay avg)
1.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 58.68 L/kg (MCI method)
Log Koc: 1.769 (MCI method)
Koc : 197.1 L/kg (Kow method)
Log Koc: 2.295 (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 v3.00):
Log BCF from regression-based method = 1.794 (BCF = 62.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5339 days (HL = 0.2925 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.856 (BCF = 71.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.856 (BAF = 71.84)
log Kow used: 3.22 (estimated)
Volatilization from Water:
Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.29 hours
Half-Life from Model Lake : 300.3 hours (12.51 days)
Removal In Wastewater Treatment:
Total removal: 10.00 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.83 percent
Total to Air: 2.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.16 18.4 1000
Water 29.1 360 1000
Soil 68.6 720 1000
Sediment 0.123 3.24e+003 0
Persistence Time: 394 hr