SMILES : O(C(OC)C(=Cc(cccc1)c1)CCCCC)C
CHEM : Benzene, 2-(dimethoxymethyl)-1-heptenyl -
CAS NUM: 000091-87-2
MOL FOR: C16 H24 O2
MOL WT : 248.37
------------------------------ 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) = 4.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 317.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000511 (Modified Grain method)
Subcooled liquid VP: 0.00075 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): 2.257
log Kow used: 4.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2284 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 : 1.45E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.399E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.72 (KowWin est)
Log Kaw used: -3.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.947
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1711
Biowin2 (Non-Linear Model) : 0.0233
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9533 (weeks )
Biowin4 (Primary Survey Model) : 3.7439 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1717
Biowin6 (MITI Non-Linear Model): 0.0722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6292
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): 0.1 Pa (0.00075 mm Hg)
Log Koa (Koawin est ): 7.947
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E-005
Octanol/air (Koa) model: 2.17E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00108
Mackay model : 0.00239
Octanol/air (Koa) model: 0.00174
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.7838 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.249 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): 0.00174 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 603.3
Log Koc: 2.781
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 = 2.933 (BCF = 857.2)
log Kow used: 4.72 (estimated)
Volatilization from Water:
Henry LC: 1.45E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 100.1 hours (4.169 days)
Half-Life from Model Lake : 843.9 hours (35.16 days)
Removal In Wastewater Treatment:
Total removal: 67.02 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 66.19 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0267 0.276 1000
Water 20.2 360 1000
Soil 67.2 720 1000
Sediment 12.6 3.24e+003 0
Persistence Time: 515 hr