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CAS Num: 000115-71-9

SMILES : OCC(=CCCC(C(C1C2)(C1C3)C)(C23)C)C

CHEM : 2-Penten-1-ol, 5-(2,3-dimethyltricyclo[2.2.1.02,6]hept-3-yl)-2-methyl

-, stereoisomer

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ 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) = 4.96

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

Boiling Pt (deg C): 299.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 83.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.38E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00451 (Modified Grain method)

BP (exp database): 301.5 deg C

Subcooled liquid VP: 0.000123 mm Hg (25 deg C, Mod-Grain method)

: 0.0163 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.414

log Kow used: 4.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.0731 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 : 1.27E-005 atm-m3/mole (1.28E+000 Pa-m3/mole)

Group Method: 1.04E-006 atm-m3/mole (1.06E-001 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: 1.528E-006 atm-m3/mole (1.548E-001 Pa-m3/mole)

VP: 3.38E-005 mm Hg (source: MPBPVP)

WS: 6.41 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.96 (KowWin est)

Log Kaw used: -3.285 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.245

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4335

Biowin2 (Non-Linear Model) : 0.0795

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4479 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3524 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5854

Biowin6 (MITI Non-Linear Model): 0.3604

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0556

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): 0.0164 Pa (0.000123 mm Hg)

Log Koa (Koawin est ): 8.245

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

Mackay model : 0.000183

Octanol/air (Koa) model: 4.32E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00656

Mackay model : 0.0144

Octanol/air (Koa) model: 0.00344

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 95.5105 E-12 cm3/molecule-sec

Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.344 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0105 (Junge-Pankow, Mackay avg)

0.00344 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1625 L/kg (MCI method)

Log Koc: 3.211 (MCI method)

Koc : 1808 L/kg (Kow method)

Log Koc: 3.257 (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 = 2.941 (BCF = 873.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5493 days (HL = 3.542 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.093 (BCF = 1238)

Log BAF Arnot-Gobas method (upper trophic) = 3.116 (BAF = 1306)

log Kow used: 4.96 (estimated)

Volatilization from Water:

Henry LC: 1.04E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 837.2 hours (34.88 days)

Half-Life from Model Lake : 9258 hours (385.7 days)

Removal In Wastewater Treatment:

Total removal: 76.40 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 75.72 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 0.0235 0.517 1000

Water 17.9 900 1000

Soil 80.4 1.8e+003 1000

Sediment 1.63 8.1e+003 0

Persistence Time: 1.06e+003 hr

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