SMILES : O(C(OCC)C(=Cc(cccc1)c1)CCCCC)CC
CHEM : Benzene, [2-(diethoxymethyl)-1-heptenyl]-
CAS NUM: 060763-41-9
MOL FOR: C18 H28 O2
MOL WT : 276.42
------------------------------ 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) = 5.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.28E-005 (Modified Grain method)
Subcooled liquid VP: 0.000191 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): 0.2275
log Kow used: 5.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.6784 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.55E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.324E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.70 (KowWin est)
Log Kaw used: -2.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.682
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1577
Biowin2 (Non-Linear Model) : 0.0158
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8913 (weeks )
Biowin4 (Primary Survey Model) : 3.7034 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1871
Biowin6 (MITI Non-Linear Model): 0.0756
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5773
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): 0.0255 Pa (0.000191 mm Hg)
Log Koa (Koawin est ): 8.682
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000118
Octanol/air (Koa) model: 0.000118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00424
Mackay model : 0.00934
Octanol/air (Koa) model: 0.00935
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.4714 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.131 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2052
Log Koc: 3.312
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 = 3.689 (BCF = 4891)
log Kow used: 5.70 (estimated)
Volatilization from Water:
Henry LC: 2.55E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 62.12 hours (2.588 days)
Half-Life from Model Lake : 574.4 hours (23.93 days)
Removal In Wastewater Treatment:
Total removal: 90.35 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.54 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0172 0.273 1000
Water 10.1 360 1000
Soil 43.8 720 1000
Sediment 46.1 3.24e+003 0
Persistence Time: 791 hr