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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

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