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CAS Number: 91-87-2

SMILES : O(C(OC)C(=Cc(cccc1)c1)CCCCC)C

CHEM : Benzene, 2-(dimethoxymethyl)-1-heptenyl -

MOL FOR: C16 H24 O2

MOL WT : 248.37

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.72

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

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)

VP (Pa, 25 deg C) : 0.0681 (Modified Grain method)

Subcooled liquid VP: 0.00075 mm Hg (25 deg C, Mod-Grain method)

: 0.1 Pa (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 v1.00):

Class(es) found:

Vinyl/Allyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.45E-005 atm-m3/mole (1.47E+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: 7.399E-005 atm-m3/mole (7.497E+000 Pa-m3/mole)

VP: 0.000511 mm Hg (source: MPBPVP)

WS: 2.26 mg/L (source: WSKOWWIN)

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-Pankow, Mackay avg)

0.00174 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2822 L/kg (MCI method)

Log Koc: 3.451 (MCI method)

Koc : 2263 L/kg (Kow method)

Log Koc: 3.355 (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 = 2.780 (BCF = 602.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3045 days (HL = 2.016 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.859 (BCF = 722.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.863 (BAF = 730.2)

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: 65.24 hours (2.718 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 0.0299 0.276 1000

Water 23.4 360 1000

Soil 74.4 720 1000

Sediment 2.1 3.24e+003 0

Persistence Time: 463 hr

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