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CAS Number: 6033-23-4
SMILES : CCCCCC(C)O
CHEM : (2S)-heptan-2-ol
MOL FOR: C7 H16 O1
MOL WT : 116.21
------------------------------ 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) = 2.24
Log Kow (Exper. database match) = 2.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 160.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.861 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 115 (Mean VP of Antoine & Grain methods)
BP (exp database): 158-160 deg C
VP (exp database): 1.23E+00 mm Hg (1.64E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3569
log Kow used: 2.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3270 mg/L (25 deg C)
Exper. Ref: EPA
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3949.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.34E-005 atm-m3/mole (2.37E+000 Pa-m3/mole)
Group Method: 4.55E-005 atm-m3/mole (4.62E+000 Pa-m3/mole)
Exper Database: 5.56E-05 atm-m3/mole (5.63E+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: 3.689E-005 atm-m3/mole (3.738E+000 Pa-m3/mole)
VP: 0.861 mm Hg (source: MPBPVP)
WS: 3.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (exp database)
Log Kaw used: -2.643 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.953
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9594
Biowin2 (Non-Linear Model) : 0.9869
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4007 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0786 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6754
Biowin6 (MITI Non-Linear Model): 0.8620
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4301
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): 164 Pa (1.23 mm Hg)
Log Koa (Koawin est ): 4.953
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-008
Octanol/air (Koa) model: 2.2E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-007
Mackay model : 1.46E-006
Octanol/air (Koa) model: 1.76E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.2142 E-12 cm3/molecule-sec
Half-Life = 0.752 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.030 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.06E-006 (Junge-Pankow, Mackay avg)
1.76E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.67 L/kg (MCI method)
Log Koc: 1.247 (MCI method)
Koc : 61.86 L/kg (Kow method)
Log Koc: 1.791 (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 = 1.191 (BCF = 15.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7568 days (HL = 0.1751 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.207 (BCF = 16.11)
Log BAF Arnot-Gobas method (upper trophic) = 1.207 (BAF = 16.11)
log Kow used: 2.31 (expkow database)
Volatilization from Water:
Henry LC: 5.56E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 12.45 hours
Half-Life from Model Lake : 226.2 hours (9.426 days)
Removal In Wastewater Treatment:
Total removal: 5.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.50 percent
Total to Air: 2.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.79 18.1 1000
Water 35.1 208 1000
Soil 61 416 1000
Sediment 0.0837 1.87e+003 0
Persistence Time: 229 hr