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CAS Num: 000101-85-9

SMILES : OCC(=Cc(cccc1)c1)CCCCC

CHEM : 1-Heptanol, 2-(phenylmethylene)-

MOL FOR: C14 H20 O1

MOL WT : 204.31

------------------------------ 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) = 4.35

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

Boiling Pt (deg C): 321.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 50.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.96E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00261 (Modified Grain method)

Subcooled liquid VP: 3.36E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00448 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 25.72

log Kow used: 4.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 38.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 7.71E-007 atm-m3/mole (7.81E-002 Pa-m3/mole)

Group Method: 6.14E-007 atm-m3/mole (6.23E-002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.049E-007 atm-m3/mole (2.076E-002 Pa-m3/mole)

VP: 1.96E-005 mm Hg (source: MPBPVP)

WS: 25.7 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.35 (KowWin est)

Log Kaw used: -4.501 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.851

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0455

Biowin2 (Non-Linear Model) : 0.9924

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2280 (weeks )

Biowin4 (Primary Survey Model) : 3.9564 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5602

Biowin6 (MITI Non-Linear Model): 0.6053

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3690

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00448 Pa (3.36E-005 mm Hg)

Log Koa (Koawin est ): 8.851

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00067

Octanol/air (Koa) model: 0.000174

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0236

Mackay model : 0.0508

Octanol/air (Koa) model: 0.0137

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 97.4332 E-12 cm3/molecule-sec

Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.317 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):

0.0372 (Junge-Pankow, Mackay avg)

0.0137 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1320 L/kg (MCI method)

Log Koc: 3.121 (MCI method)

Koc : 831.3 L/kg (Kow method)

Log Koc: 2.920 (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 = 2.284 (BCF = 192.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0157 days (HL = 1.037 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 368.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.567 (BAF = 368.9)

log Kow used: 4.35 (estimated)

Volatilization from Water:

Henry LC: 6.14E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1364 hours (56.85 days)

Half-Life from Model Lake : 1.5E+004 hours (625.2 days)

Removal In Wastewater Treatment:

Total removal: 47.98 percent

Total biodegradation: 0.46 percent

Total sludge adsorption: 47.51 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0287 0.277 1000

Water 24.7 360 1000

Soil 74.2 720 1000

Sediment 1.11 3.24e+003 0

Persistence Time: 463 hr

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