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CAS Number: 1001-89-4
SMILES : CLC(C)CCCCC
CHEM : HEPTANE, 2-CHLORO-
MOL FOR: C7 H15 CL1
MOL WT : 134.65
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 132.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -63.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.11 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.22E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 36.6
log Kow used: 3.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 59.168 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.49E-002 atm-m3/mole (4.55E+003 Pa-m3/mole)
Group Method: 5.87E-002 atm-m3/mole (5.95E+003 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: 4.410E-002 atm-m3/mole (4.468E+003 Pa-m3/mole)
VP: 9.11 mm Hg (source: MPBPVP)
WS: 36.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.96 (KowWin est)
Log Kaw used: 0.264 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.696
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6805
Biowin2 (Non-Linear Model) : 0.7479
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0268 (weeks )
Biowin4 (Primary Survey Model) : 3.8219 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4605
Biowin6 (MITI Non-Linear Model): 0.4149
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2827
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): 1.12E+003 Pa (8.43 mm Hg)
Log Koa (Koawin est ): 3.696
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.67E-009
Octanol/air (Koa) model: 1.22E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.64E-008
Mackay model : 2.14E-007
Octanol/air (Koa) model: 9.75E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.5115 E-12 cm3/molecule-sec
Half-Life = 1.941 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.288 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.55E-007 (Junge-Pankow, Mackay avg)
9.75E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 367.4 L/kg (MCI method)
Log Koc: 2.565 (MCI method)
Koc : 2732 L/kg (Kow method)
Log Koc: 3.436 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.496E-012 L/mol-sec
Kb Half-Life at pH 8: 2.313E+009 years
Kb Half-Life at pH 7: 2.313E+010 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.280 (BCF = 190.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1252 days (HL = 1.334 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.549 (BCF = 353.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.549 (BAF = 354.2)
log Kow used: 3.96 (estimated)
Volatilization from Water:
Henry LC: 0.0449 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.199 hours
Half-Life from Model Lake : 110.4 hours (4.599 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.28 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 16.83 percent
Total to Air: 78.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 29 46.6 1000
Water 55.4 360 1000
Soil 14.8 720 1000
Sediment 0.847 3.24e+003 0
Persistence Time: 111 hr