This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
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