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CAS Number: 5978-70-1
SMILES : OC(CCCCCC)C
CHEM : 2-Octanol, (R)-
MOL FOR: C8 H18 O1
MOL WT : 130.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.73
Log Kow (Exper. database match) = 2.90
Exper. Ref: FUNASAKI,N ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.242 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 32.3 (Mean VP of Antoine & Grain methods)
MP (exp database): -31.6 deg C
BP (exp database): 180 deg C
VP (exp database): 2.42E-01 mm Hg (3.23E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 990.9
log Kow used: 2.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1120 mg/L (25 deg C)
Exper. Ref: AMIDON,GL ET AL. (1974)
Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1280 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1285.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 Pa-m3/mole)
Group Method: 6.43E-005 atm-m3/mole (6.52E+000 Pa-m3/mole)
Exper Database: 1.23E-04 atm-m3/mole (1.25E+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: 4.185E-005 atm-m3/mole (4.240E+000 Pa-m3/mole)
VP: 0.242 mm Hg (source: MPBPVP)
WS: 991 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.90 (exp database)
Log Kaw used: -2.299 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.199
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0584 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6831
Biowin6 (MITI Non-Linear Model): 0.8649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4561
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): 32.3 Pa (0.242 mm Hg)
Log Koa (Koawin est ): 5.199
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-008
Octanol/air (Koa) model: 3.88E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.36E-006
Mackay model : 7.44E-006
Octanol/air (Koa) model: 3.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.6273 E-12 cm3/molecule-sec
Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.213 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.4E-006 (Junge-Pankow, Mackay avg)
3.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.2 L/kg (MCI method)
Log Koc: 1.508 (MCI method)
Koc : 131.1 L/kg (Kow method)
Log Koc: 2.118 (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 = 1.580 (BCF = 38.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5873 days (HL = 0.2587 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.667 (BCF = 46.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.667 (BAF = 46.4)
log Kow used: 2.90 (expkow database)
Volatilization from Water:
Henry LC: 0.000123 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.597 hours
Half-Life from Model Lake : 167.7 hours (6.985 days)
Removal In Wastewater Treatment:
Total removal: 10.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.64 percent
Total to Air: 5.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.04 16.4 1000
Water 32.6 208 1000
Soil 63.3 416 1000
Sediment 0.0944 1.87e+003 0
Persistence Time: 219 hr