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CAS Num: 068411-59-6

SMILES : CCCCCC(CO)CC1CCCO1

CHEM : 2-Furancarboxaldehyde, reaction products with heptanal, hydrogenated

MOL FOR: C12 H24 O2

MOL WT : 200.32

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.25

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

Boiling Pt (deg C): 289.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 45.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000178 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0237 (Modified Grain method)

Subcooled liquid VP: 0.000271 mm Hg (25 deg C, Mod-Grain method)

: 0.0361 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 234.8

log Kow used: 3.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 682.11 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.98E-008 atm-m3/mole (3.01E-003 Pa-m3/mole)

Group Method: 3.79E-008 atm-m3/mole (3.84E-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: 1.998E-007 atm-m3/mole (2.025E-002 Pa-m3/mole)

VP: 0.000178 mm Hg (source: MPBPVP)

WS: 235 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.25 (KowWin est)

Log Kaw used: -5.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.164

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5720

Biowin2 (Non-Linear Model) : 0.4246

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2061 (weeks )

Biowin4 (Primary Survey Model) : 3.9475 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5966

Biowin6 (MITI Non-Linear Model): 0.6718

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0162

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 0.0361 Pa (0.000271 mm Hg)

Log Koa (Koawin est ): 9.164

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

Mackay model : 8.3E-005

Octanol/air (Koa) model: 0.000358

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00299

Mackay model : 0.0066

Octanol/air (Koa) model: 0.0278

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.1603 E-12 cm3/molecule-sec

Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.757 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00479 (Junge-Pankow, Mackay avg)

0.0278 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 97.35 L/kg (MCI method)

Log Koc: 1.988 (MCI method)

Koc : 166.2 L/kg (Kow method)

Log Koc: 2.221 (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 v3.00):

Log BCF from regression-based method = 1.814 (BCF = 65.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6011 days (HL = 0.2506 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.827 (BCF = 67.16)

Log BAF Arnot-Gobas method (upper trophic) = 1.827 (BAF = 67.16)

log Kow used: 3.25 (estimated)

Volatilization from Water:

Henry LC: 2.98E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.781E+004 hours (1159 days)

Half-Life from Model Lake : 3.035E+005 hours (1.265E+004 days)

Removal In Wastewater Treatment:

Total removal: 8.48 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.33 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.311 7.51 1000

Water 23.1 360 1000

Soil 76.5 720 1000

Sediment 0.133 3.24e+003 0

Persistence Time: 578 hr

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