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CAS Num: 002435-16-7
SMILES : O(C(CC1)CCCCCCC)C1
CHEM : Furan, 2-heptyltetrahydro-
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ 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) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 217.78 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.22 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 29.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.01
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.047 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.13E-004 atm-m3/mole (6.21E+001 Pa-m3/mole)
Group Method: 1.94E-003 atm-m3/mole (1.97E+002 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: 3.789E-003 atm-m3/mole (3.839E+002 Pa-m3/mole)
VP: 0.22 mm Hg (source: MPBPVP)
WS: 13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -1.601 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4275
Biowin2 (Non-Linear Model) : 0.2699
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1125 (weeks )
Biowin4 (Primary Survey Model) : 3.8614 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5755
Biowin6 (MITI Non-Linear Model): 0.6635
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0169
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): 27.3 Pa (0.205 mm Hg)
Log Koa (Koawin est ): 5.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E-007
Octanol/air (Koa) model: 1.95E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.96E-006
Mackay model : 8.78E-006
Octanol/air (Koa) model: 1.56E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.8024 E-12 cm3/molecule-sec
Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.617 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.37E-006 (Junge-Pankow, Mackay avg)
1.56E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 661.4 L/kg (MCI method)
Log Koc: 2.820 (MCI method)
Koc : 1633 L/kg (Kow method)
Log Koc: 3.213 (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 = 2.505 (BCF = 319.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0506 days (HL = 1.124 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.586 (BCF = 385.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.587 (BAF = 386.1)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 0.000613 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.578 hours
Half-Life from Model Lake : 137.5 hours (5.731 days)
Removal In Wastewater Treatment:
Total removal: 53.87 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 41.84 percent
Total to Air: 11.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.6 9.23 1000
Water 19.2 360 1000
Soil 78.7 720 1000
Sediment 0.477 3.24e+003 0
Persistence Time: 373 hr