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CAS Num: 003777-71-7
SMILES : o1cccc1CCCCCCC
CHEM : Furan, 2-heptyl-
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 4.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 215.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.163 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 21.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.559
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.57 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.25E-002 atm-m3/mole (3.29E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.822E-003 atm-m3/mole (7.926E+002 Pa-m3/mole)
VP: 0.163 mm Hg (source: MPBPVP)
WS: 4.56 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.86 (KowWin est)
Log Kaw used: 0.123 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.737
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8315
Biowin2 (Non-Linear Model) : 0.9556
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0552 (weeks )
Biowin4 (Primary Survey Model) : 3.8084 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4340
Biowin6 (MITI Non-Linear Model): 0.5321
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1607
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): 20.1 Pa (0.151 mm Hg)
Log Koa (Koawin est ): 4.737
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-007
Octanol/air (Koa) model: 1.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-006
Mackay model : 1.19E-005
Octanol/air (Koa) model: 1.07E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.7535 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.180 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.65E-006 (Junge-Pankow, Mackay avg)
1.07E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4921 L/kg (MCI method)
Log Koc: 3.692 (MCI method)
Koc : 1.65E+004 L/kg (Kow method)
Log Koc: 4.218 (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 = 2.871 (BCF = 743.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2130 days (HL = 1.633 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.792 (BCF = 618.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.796 (BAF = 625.1)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 0.0325 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.339 hours
Half-Life from Model Lake : 122.7 hours (5.114 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.42 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 49.09 percent
Total to Air: 46.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.937 2.36 1000
Water 26.4 360 1000
Soil 68.7 720 1000
Sediment 3.99 3.24e+003 0
Persistence Time: 233 hr