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: 082784-84-7
SMILES : CC(C(=CCC(C(=O))C)C)C
CHEM : 4-Heptenal, 2,5,6-trimethyl-
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 193.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.51 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 68 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 81.08
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 861.77 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.79E-004 atm-m3/mole (6.88E+001 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: 1.277E-003 atm-m3/mole (1.294E+002 Pa-m3/mole)
VP: 0.51 mm Hg (source: MPBPVP)
WS: 81.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -1.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.017
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9587
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8806 (weeks )
Biowin4 (Primary Survey Model) : 3.8218 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6205
Biowin6 (MITI Non-Linear Model): 0.7599
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2611
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): 62 Pa (0.465 mm Hg)
Log Koa (Koawin est ): 5.017
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-008
Octanol/air (Koa) model: 2.55E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-006
Mackay model : 3.87E-006
Octanol/air (Koa) model: 2.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.0331 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.106 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.81E-006 (Junge-Pankow, Mackay avg)
2.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 43.7 L/kg (MCI method)
Log Koc: 1.641 (MCI method)
Koc : 407.1 L/kg (Kow method)
Log Koc: 2.610 (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 = 1.948 (BCF = 88.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0974 days (HL = 1.251 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.284 (BCF = 192.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.284 (BAF = 192.2)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 0.000679 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.338 hours
Half-Life from Model Lake : 129.6 hours (5.402 days)
Removal In Wastewater Treatment:
Total removal: 31.03 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 10.73 percent
Total to Air: 20.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.273 0.496 1000
Water 41.6 360 1000
Soil 58 720 1000
Sediment 0.151 3.24e+003 0
Persistence Time: 178 hr