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CAS Number: 68526-85-2
SMILES : OC(CCCCCCCO)C
CHEM : Alcohols, C9-11-iso-, C10-rich
MOL FOR: C9 H20 O2
MOL WT : 160.26
------------------------------ 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) = 2.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000439 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0586 (Modified Grain method)
Subcooled liquid VP: 0.000533 mm Hg (25 deg C, Mod-Grain method)
: 0.071 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 967.3
log Kow used: 2.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11158 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.50E-007 atm-m3/mole (9.63E-002 Pa-m3/mole)
Group Method: 1.04E-009 atm-m3/mole (1.06E-004 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: 9.570E-008 atm-m3/mole (9.697E-003 Pa-m3/mole)
VP: 0.000439 mm Hg (source: MPBPVP)
WS: 967 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.16 (KowWin est)
Log Kaw used: -4.411 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.571
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9887
Biowin2 (Non-Linear Model) : 0.9511
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1650 (weeks )
Biowin4 (Primary Survey Model) : 3.8754 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8533
Biowin6 (MITI Non-Linear Model): 0.9445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0381
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): 0.0711 Pa (0.000533 mm Hg)
Log Koa (Koawin est ): 6.571
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.22E-005
Octanol/air (Koa) model: 9.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00152
Mackay model : 0.00337
Octanol/air (Koa) model: 7.31E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.2981 E-12 cm3/molecule-sec
Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.026 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00244 (Junge-Pankow, Mackay avg)
7.31E-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 : 19.81 L/kg (Kow method)
Log Koc: 1.297 (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 = 1.095 (BCF = 12.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1827 days (HL = 0.06566 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.952 (BCF = 8.96)
Log BAF Arnot-Gobas method (upper trophic) = 0.952 (BAF = 8.96)
log Kow used: 2.16 (estimated)
Volatilization from Water:
Henry LC: 9.5E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 781.5 hours (32.56 days)
Half-Life from Model Lake : 8631 hours (359.6 days)
Removal In Wastewater Treatment:
Total removal: 2.47 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.31 12.1 1000
Water 39.3 360 1000
Soil 59.3 720 1000
Sediment 0.0884 3.24e+003 0
Persistence Time: 384 hr