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 Number: 1070-66-2
SMILES : O=CC(CCCC)=C
CHEM : 2-methylidenehexanal
MOL FOR: C7 H12 O1
MOL WT : 112.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 146.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -53.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.64 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 618 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1388
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4261.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)
Group Method: 4.15E-004 atm-m3/mole (4.21E+001 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: 4.934E-004 atm-m3/mole (4.999E+001 Pa-m3/mole)
VP: 4.64 mm Hg (source: MPBPVP)
WS: 1.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -2.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0872
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2719 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1516 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9509
Biowin6 (MITI Non-Linear Model): 0.9676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4923
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): 567 Pa (4.25 mm Hg)
Log Koa (Koawin est ): 4.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.29E-009
Octanol/air (Koa) model: 7.43E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.91E-007
Mackay model : 4.24E-007
Octanol/air (Koa) model: 5.94E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2320 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.357 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec
Half-Life = 6.297 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
3.07E-007 (Junge-Pankow, Mackay avg)
5.94E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.556 L/kg (MCI method)
Log Koc: 0.980 (MCI method)
Koc : 82.84 L/kg (Kow method)
Log Koc: 1.918 (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 = 1.125 (BCF = 13.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3497 days (HL = 0.447 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.204 (BCF = 16)
Log BAF Arnot-Gobas method (upper trophic) = 1.204 (BAF = 16)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 0.000415 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.575 hours
Half-Life from Model Lake : 116.9 hours (4.871 days)
Removal In Wastewater Treatment:
Total removal: 17.80 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.11 percent
Total to Air: 15.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.16 6.43 1000
Water 47.8 208 1000
Soil 47.9 416 1000
Sediment 0.0999 1.87e+003 0
Persistence Time: 129 hr