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CAS Number: 589-81-1

SMILES : C(CCCC)(CC)C

CHEM : Heptane, 3-methyl-

MOL FOR: C8 H18

MOL WT : 114.23

------------------------------ 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) = 4.20

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

Boiling Pt (deg C): 105.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -80.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 20.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.73E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -100 deg C

BP (exp database): 118 deg C

VP (exp database): 1.96E+01 mm Hg (2.61E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 7.965

log Kow used: 4.20 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 0.792 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4632 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.01E+000 atm-m3/mole (3.05E+005 Pa-m3/mole)

Group Method: 4.06E+000 atm-m3/mole (4.11E+005 Pa-m3/mole)

Exper Database: 3.72E+00 atm-m3/mole (3.77E+005 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: 3.850E-001 atm-m3/mole (3.901E+004 Pa-m3/mole)

VP: 20.4 mm Hg (source: MPBPVP)

WS: 7.96 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.20 (KowWin est)

Log Kaw used: 2.182 (exp database)

Log Koa (KOAWIN v1.10 estimate): 2.018

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8016

Biowin2 (Non-Linear Model) : 0.9620

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2451 (weeks )

Biowin4 (Primary Survey Model) : 3.9520 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5205

Biowin6 (MITI Non-Linear Model): 0.7119

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2177

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.7557

BioHC Half-Life (days) : 5.6978

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

Vapor pressure (liquid/subcooled): 2.61E+003 Pa (19.6 mm Hg)

Log Koa (Koawin est ): 2.018

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

Mackay model : 1.15E-009

Octanol/air (Koa) model: 2.56E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.15E-008

Mackay model : 9.18E-008

Octanol/air (Koa) model: 2.05E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.5606 E-12 cm3/molecule-sec

Half-Life = 1.249 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.993 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.67E-008 (Junge-Pankow, Mackay avg)

2.05E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 384.5 L/kg (MCI method)

Log Koc: 2.585 (MCI method)

Koc : 4413 L/kg (Kow method)

Log Koc: 3.645 (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 = 2.436 (BCF = 272.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1348 days (HL = 1.364 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.629 (BCF = 425.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.629 (BAF = 425.8)

log Kow used: 4.20 (estimated)

Volatilization from Water:

Henry LC: 3.72 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.091 hours

Half-Life from Model Lake : 101.5 hours (4.23 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.94 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 23.24 percent

Total to Air: 76.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 28.1 30 1000

Water 69.8 360 1000

Soil 0.997 720 1000

Sediment 1.11 3.24e+003 0

Persistence Time: 88 hr

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