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CAS Num: 060763-41-9
SMILES : O(C(OCC)C(=Cc(cccc1)c1)CCCCC)CC
CHEM : Benzene, [2-(diethoxymethyl)-1-heptenyl]-
MOL FOR: C18 H28 O2
MOL WT : 276.42
------------------------------ 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) = 5.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 0.011 (Modified Grain method)
Subcooled liquid VP: 0.000191 mm Hg (25 deg C, Mod-Grain method)
: 0.0255 Pa (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 v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-005 atm-m3/mole (2.59E+000 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: 1.324E-004 atm-m3/mole (1.341E+001 Pa-m3/mole)
VP: 8.28E-005 mm Hg (source: MPBPVP)
WS: 0.228 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
0.00935 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9371 L/kg (MCI method)
Log Koc: 3.972 (MCI method)
Koc : 7884 L/kg (Kow method)
Log Koc: 3.897 (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 = 3.428 (BCF = 2680 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5828 days (HL = 3.826 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.136 (BCF = 1369)
Log BAF Arnot-Gobas method (upper trophic) = 3.266 (BAF = 1844)
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: 39.87 hours (1.661 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 0.0293 0.273 1000
Water 21.7 360 1000
Soil 72.3 720 1000
Sediment 5.94 3.24e+003 0
Persistence Time: 478 hr