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CAS Num: 000111-70-6
SMILES : OCCCCCCC
CHEM : 1-Heptanol
MOL FOR: C7 H16 O1
MOL WT : 116.21
------------------------------ 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) = 2.31
Log Kow (Exper. database match) = 2.62
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 180.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.299 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 39.8 (Mean VP of Antoine & Grain methods)
MP (exp database): -34 deg C
BP (exp database): 176.4 deg C
VP (exp database): 2.34E-01 mm Hg (3.12E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1940
log Kow used: 2.62 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1670 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol (Exper. database match) = 1800 mg/L ( deg C)
Exper. Ref: HANSCH,C ET AL. (1968)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2356.7 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: 2.74E-005 atm-m3/mole (2.78E+000 Pa-m3/mole)
Exper Database: 1.88E-05 atm-m3/mole (1.90E+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: 2.357E-005 atm-m3/mole (2.388E+000 Pa-m3/mole)
VP: 0.299 mm Hg (source: MPBPVP)
WS: 1.94E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (exp database)
Log Kaw used: -3.114 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.734
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) : 0.8245
Biowin6 (MITI Non-Linear Model): 0.9411
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7275
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): 31.2 Pa (0.234 mm Hg)
Log Koa (Koawin est ): 5.734
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.62E-008
Octanol/air (Koa) model: 1.33E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.47E-006
Mackay model : 7.69E-006
Octanol/air (Koa) model: 1.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.1292 E-12 cm3/molecule-sec
Half-Life = 0.961 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.533 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.58E-006 (Junge-Pankow, Mackay avg)
1.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.01 L/kg (MCI method)
Log Koc: 1.322 (MCI method)
Koc : 91.8 L/kg (Kow method)
Log Koc: 1.963 (Kow method)
Experimental Log Koc: 1.14 (database)
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 = 1.396 (BCF = 24.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6670 days (HL = 0.2153 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.458 (BCF = 28.73)
Log BAF Arnot-Gobas method (upper trophic) = 1.458 (BAF = 28.73)
log Kow used: 2.62 (expkow database)
Volatilization from Water:
Henry LC: 1.88E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 34.67 hours (1.445 days)
Half-Life from Model Lake : 468.6 hours (19.53 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.36 percent
Total to Air: 1.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.13 18.7 1000
Water 34.2 208 1000
Soil 62.6 416 1000
Sediment 0.0856 1.87e+003 0
Persistence Time: 250 hr