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CAS Number: 62696-17-7



MOL FOR: C13 H20

MOL WT : 176.30

------------------------------ 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) = 5.79

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 233.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0737 (Modified Grain method)

VP (Pa, 25 deg C) : 9.82 (Modified Grain method)

Subcooled liquid VP: 0.0954 mm Hg (25 deg C, Mod-Grain method)

: 12.7 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.1907

log Kow used: 5.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.9459 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.45E-001 atm-m3/mole (4.51E+004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 8.965E-002 atm-m3/mole (9.084E+003 Pa-m3/mole)

VP: 0.0737 mm Hg (source: MPBPVP)

WS: 0.191 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.79 (KowWin est)

Log Kaw used: 1.260 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.530

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4797

Biowin2 (Non-Linear Model) : 0.2283

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5974 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4399 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3613

Biowin6 (MITI Non-Linear Model): 0.2900

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4105

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.8925

BioHC Half-Life (days) : 78.0780

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 12.7 Pa (0.0954 mm Hg)

Log Koa (Koawin est ): 4.530

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.36E-007

Octanol/air (Koa) model: 8.32E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.52E-006

Mackay model : 1.89E-005

Octanol/air (Koa) model: 6.65E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 291.7431 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.397 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec

Half-Life = 0.001 Days (at 7E11 mol/cm3)

Half-Life = 1.141 Min

Fraction sorbed to airborne particulates (phi):

1.37E-005 (Junge-Pankow, Mackay avg)

6.65E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5980 L/kg (MCI method)

Log Koc: 3.777 (MCI method)

Koc : 1.059E+005 L/kg (Kow method)

Log Koc: 5.025 (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 = 3.485 (BCF = 3054 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.4539 days (HL = 28.44 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.840 (BCF = 6912)

Log BAF Arnot-Gobas method (upper trophic) = 4.907 (BAF = 8.07e+004)

log Kow used: 5.79 (estimated)

Volatilization from Water:

Henry LC: 0.445 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.357 hours

Half-Life from Model Lake : 126.1 hours (5.256 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.33 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 59.98 percent

Total to Air: 39.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0172 0.0186 1000

Water 60 900 1000

Soil 19.9 1.8e+003 1000

Sediment 20.1 8.1e+003 0

Persistence Time: 132 hr

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