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CAS Number:

SMILES : O=C(O)C=CC=CCCCCCCC

CHEM :

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 4.57

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

Boiling Pt (deg C): 317.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 86.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000196 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0262 (Modified Grain method)

Subcooled liquid VP: 0.000773 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 14.26

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.115 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 3.13E-006 atm-m3/mole (3.17E-001 Pa-m3/mole)

Group Method: 4.77E-007 atm-m3/mole (4.83E-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: 3.550E-006 atm-m3/mole (3.597E-001 Pa-m3/mole)

VP: 0.000196 mm Hg (source: MPBPVP)

WS: 14.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.57 (KowWin est)

Log Kaw used: -3.893 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.463

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8352

Biowin2 (Non-Linear Model) : 0.9375

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4283 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2192 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6310

Biowin6 (MITI Non-Linear Model): 0.6691

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4874

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): 0.103 Pa (0.000773 mm Hg)

Log Koa (Koawin est ): 8.463

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

Mackay model : 2.91E-005

Octanol/air (Koa) model: 7.13E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00105

Mackay model : 0.00232

Octanol/air (Koa) model: 0.00567

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.3371 E-12 cm3/molecule-sec

Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.200 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec

Half-Life = 0.218 Days (at 7E11 mol/cm3)

Half-Life = 5.224 Hrs

Fraction sorbed to airborne particulates (phi):

0.00169 (Junge-Pankow, Mackay avg)

0.00567 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 319.3 L/kg (MCI method)

Log Koc: 2.504 (MCI method)

Koc : 482.5 L/kg (Kow method)

Log Koc: 2.684 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5635 days (HL = 3.66 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.031 (BCF = 1075)

Log BAF Arnot-Gobas method (upper trophic) = 3.042 (BAF = 1101)

log Kow used: 4.57 (estimated)

Volatilization from Water:

Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1721 hours (71.71 days)

Half-Life from Model Lake : 1.889E+004 hours (787.2 days)

Removal In Wastewater Treatment:

Total removal: 59.66 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 59.11 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.391 2.39 1000

Water 28.1 208 1000

Soil 71.2 416 1000

Sediment 0.298 1.87e+003 0

Persistence Time: 279 hr

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