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CAS Number: 168564-54-3


CHEM : 4,7,7-trimethylbicyclo[3.1.1]hept-3-en-1-ol

MOL FOR: C10 H16 O1

MOL WT : 152.24

------------------------------ 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) = 2.77

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

Boiling Pt (deg C): 207.41 (Adapted Stein & Brown method)

Melting Pt (deg C): 31.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0373 (Modified Grain method)

VP (Pa, 25 deg C) : 4.97 (Modified Grain method)

Subcooled liquid VP: 0.0425 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1042

log Kow used: 2.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 988.71 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.96E-006 atm-m3/mole (7.05E-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: 7.171E-006 atm-m3/mole (7.266E-001 Pa-m3/mole)

VP: 0.0373 mm Hg (source: MPBPVP)

WS: 1.04E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.77 (KowWin est)

Log Kaw used: -3.546 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.316

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3072

Biowin2 (Non-Linear Model) : 0.0692

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4385 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3212 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4538

Biowin6 (MITI Non-Linear Model): 0.3450

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3452

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): 5.67 Pa (0.0425 mm Hg)

Log Koa (Koawin est ): 6.316

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

Mackay model : 5.29E-007

Octanol/air (Koa) model: 5.08E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.91E-005

Mackay model : 4.24E-005

Octanol/air (Koa) model: 4.07E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.1039 E-12 cm3/molecule-sec

Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.379 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):

3.07E-005 (Junge-Pankow, Mackay avg)

4.07E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 74.87 L/kg (MCI method)

Log Koc: 1.874 (MCI method)

Koc : 111.1 L/kg (Kow method)

Log Koc: 2.046 (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 = 1.492 (BCF = 31.06 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0128 days (HL = 1.03 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.735 (BCF = 54.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.735 (BAF = 54.35)

log Kow used: 2.77 (estimated)

Volatilization from Water:

Henry LC: 6.96E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 105.1 hours (4.377 days)

Half-Life from Model Lake : 1249 hours (52.06 days)

Removal In Wastewater Treatment:

Total removal: 4.52 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.03 percent

Total to Air: 0.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0329 0.519 1000

Water 26.4 900 1000

Soil 73.4 1.8e+003 1000

Sediment 0.145 8.1e+003 0

Persistence Time: 839 hr

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