SMILES : CC(=CCCC(=CCNC(=O)C1CC1)C)C
CHEM : N-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropanecarboxamide
MOL FOR: C14 H23 N1 O1
MOL WT : 221.35
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 363.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.75E-006 (Modified Grain method)
Subcooled liquid VP: 6.19E-005 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.726
log Kow used: 4.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 183.61 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.63E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.253E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (KowWin est)
Log Kaw used: -4.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.169
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8523
Biowin2 (Non-Linear Model) : 0.9280
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6558 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7338 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3940
Biowin6 (MITI Non-Linear Model): 0.2260
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2402
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00825 Pa (6.19E-005 mm Hg)
Log Koa (Koawin est ): 9.169
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000363
Octanol/air (Koa) model: 0.000362
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.013
Mackay model : 0.0283
Octanol/air (Koa) model: 0.0282
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.0583 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.690 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.0206 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5309
Log Koc: 3.725
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.536 (BCF = 343.4)
log Kow used: 4.20 (estimated)
Volatilization from Water:
Henry LC: 2.63E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4972 hours (207.2 days)
Half-Life from Model Lake : 3.627E+004 hours (1511 days)
Removal In Wastewater Treatment:
Total removal: 39.94 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 39.54 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0111 0.26 1000
Water 16.5 900 1000
Soil 77.3 1.8e+003 1000
Sediment 6.21 8.1e+003 0
Persistence Time: 1.12e+003 hr