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CAS Num: 030310-41-9

SMILES : O(C(c(cccc1)c1)CC(C2)=C)C2C

CHEM : 2H-Pyran, tetrahydro-2-methyl-4-methylene-6-phenyl-

MOL FOR: C13 H16 O1

MOL WT : 188.27

------------------------------ 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) = 3.89

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

Boiling Pt (deg C): 267.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00814 (Modified Grain method)

VP (Pa, 25 deg C) : 1.09 (Modified Grain method)

Subcooled liquid VP: 0.0106 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 23.85

log Kow used: 3.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 49.643 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.11E-004 atm-m3/mole (1.13E+001 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: 8.455E-005 atm-m3/mole (8.567E+000 Pa-m3/mole)

VP: 0.00814 mm Hg (source: MPBPVP)

WS: 23.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.89 (KowWin est)

Log Kaw used: -2.343 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.233

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4386

Biowin2 (Non-Linear Model) : 0.2150

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7965 (weeks )

Biowin4 (Primary Survey Model) : 3.5713 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2495

Biowin6 (MITI Non-Linear Model): 0.1501

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0742

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): 1.41 Pa (0.0106 mm Hg)

Log Koa (Koawin est ): 6.233

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

Mackay model : 2.12E-006

Octanol/air (Koa) model: 4.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.67E-005

Mackay model : 0.00017

Octanol/air (Koa) model: 3.36E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 87.6025 E-12 cm3/molecule-sec

Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.465 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.000123 (Junge-Pankow, Mackay avg)

3.36E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1774 L/kg (MCI method)

Log Koc: 3.249 (MCI method)

Koc : 968.7 L/kg (Kow method)

Log Koc: 2.986 (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 = 2.234 (BCF = 171.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3614 days (HL = 0.4351 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.178 (BCF = 150.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.178 (BAF = 150.5)

log Kow used: 3.89 (estimated)

Volatilization from Water:

Henry LC: 0.000111 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.638 hours

Half-Life from Model Lake : 209.3 hours (8.72 days)

Removal In Wastewater Treatment:

Total removal: 28.76 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 24.49 percent

Total to Air: 4.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.336 2.6 1000

Water 20.7 360 1000

Soil 77.8 720 1000

Sediment 1.21 3.24e+003 0

Persistence Time: 437 hr

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