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CAS Num: 000108-82-7
SMILES : OC(CC(C)C)CC(C)C
CHEM : 4-Heptanol, 2,6-dimethyl-
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) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 177.59 (Adapted Stein & Brown method)
Melting Pt (deg C): -38.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.334 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 44.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 174.5 deg C
VP (exp database): 3.03E-01 mm Hg (4.04E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 613.8
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 445 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1161.2 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: 1.31E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)
Exper Database: 1.29E-04 atm-m3/mole (1.31E+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: 1.033E-004 atm-m3/mole (1.047E+001 Pa-m3/mole)
VP: 0.334 mm Hg (source: MPBPVP)
WS: 614 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -2.278 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.358
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) : 0.3926
Biowin6 (MITI Non-Linear Model): 0.5007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2050
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 40.4 Pa (0.303 mm Hg)
Log Koa (Koawin est ): 5.358
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43E-008
Octanol/air (Koa) model: 5.6E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.68E-006
Mackay model : 5.94E-006
Octanol/air (Koa) model: 4.48E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.6802 E-12 cm3/molecule-sec
Half-Life = 0.573 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.871 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.31E-006 (Junge-Pankow, Mackay avg)
4.48E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.45 L/kg (MCI method)
Log Koc: 1.638 (MCI method)
Koc : 164.9 L/kg (Kow method)
Log Koc: 2.217 (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 = 1.697 (BCF = 49.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5681 days (HL = 0.2704 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.770 (BCF = 58.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.770 (BAF = 58.86)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 0.000129 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.677 hours
Half-Life from Model Lake : 173.5 hours (7.231 days)
Removal In Wastewater Treatment:
Total removal: 12.01 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 6.09 percent
Total to Air: 5.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.62 13.7 1000
Water 31 360 1000
Soil 66.2 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 319 hr