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CAS Num: 000688-82-4
SMILES : O(C(OCC)CCCCCC)CC
CHEM : Heptane, 1,1-diethoxy-
MOL FOR: C11 H24 O2
MOL WT : 188.31
------------------------------ 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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.252 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 37.5
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 119.19 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.88E-004 atm-m3/mole (4.94E+001 Pa-m3/mole)
Group Method: 5.60E-004 atm-m3/mole (5.68E+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: 1.665E-003 atm-m3/mole (1.687E+002 Pa-m3/mole)
VP: 0.252 mm Hg (source: MPBPVP)
WS: 37.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -1.700 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.360
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0716
Biowin2 (Non-Linear Model) : 0.0092
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0640 (weeks )
Biowin4 (Primary Survey Model) : 3.8256 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4513
Biowin6 (MITI Non-Linear Model): 0.4601
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2188
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): 31.3 Pa (0.235 mm Hg)
Log Koa (Koawin est ): 5.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-008
Octanol/air (Koa) model: 5.62E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.46E-006
Mackay model : 7.66E-006
Octanol/air (Koa) model: 4.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0486 E-12 cm3/molecule-sec
Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.576 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.56E-006 (Junge-Pankow, Mackay avg)
4.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 146.2 L/kg (MCI method)
Log Koc: 2.165 (MCI method)
Koc : 586.6 L/kg (Kow method)
Log Koc: 2.768 (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 = 2.082 (BCF = 120.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1939 days (HL = 0.6398 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.238 (BCF = 173)
Log BAF Arnot-Gobas method (upper trophic) = 2.238 (BAF = 173)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 0.000488 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.047 hours
Half-Life from Model Lake : 148.3 hours (6.179 days)
Removal In Wastewater Treatment:
Total removal: 30.79 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 15.69 percent
Total to Air: 14.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.25 9.15 1000
Water 25.6 360 1000
Soil 72 720 1000
Sediment 0.194 3.24e+003 0
Persistence Time: 297 hr