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CAS Number: 628-71-7
SMILES : C(#C)CCCCC
CHEM : 1-Heptyne
MOL FOR: C7 H12
MOL WT : 96.17
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 104.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 43.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.83E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -81 deg C
BP (exp database): 99.7 deg C
VP (exp database): 5.25E+01 mm Hg (7.00E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 94.08
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 94 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 157.42 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.99E-002 atm-m3/mole (5.06E+003 Pa-m3/mole)
Group Method: 6.14E-002 atm-m3/mole (6.23E+003 Pa-m3/mole)
Exper Database: 7.07E-02 atm-m3/mole (7.16E+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: 5.878E-002 atm-m3/mole (5.956E+003 Pa-m3/mole)
VP: 43.7 mm Hg (source: MPBPVP)
WS: 94.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: 0.461 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.549
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8102
Biowin2 (Non-Linear Model) : 0.9703
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9781 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6241
Biowin6 (MITI Non-Linear Model): 0.8156
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5427
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6585
BioHC Half-Life (days) : 4.5549
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7E+003 Pa (52.5 mm Hg)
Log Koa (Koawin est ): 2.549
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.29E-010
Octanol/air (Koa) model: 8.69E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.55E-008
Mackay model : 3.43E-008
Octanol/air (Koa) model: 6.95E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.2910 E-12 cm3/molecule-sec
Half-Life = 0.870 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.443 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
2.49E-008 (Junge-Pankow, Mackay avg)
6.95E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 409.2 L/kg (Kow method)
Log Koc: 2.612 (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 v3.01):
Log BCF from regression-based method = 1.651 (BCF = 44.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4834 days (HL = 0.3286 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.775 (BCF = 59.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.775 (BAF = 59.6)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 0.0707 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.009 hours
Half-Life from Model Lake : 93.23 hours (3.885 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.53 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 2.68 percent
Total to Air: 93.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 24 20.8 1000
Water 65.5 208 1000
Soil 9.9 416 1000
Sediment 0.573 1.87e+003 0
Persistence Time: 74.6 hr