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CAS Number: 54324-99-1


CHEM : (4,7,7-trimethyl-6-bicyclo[3.1.1]hept-3-enyl) acetate

MOL FOR: C12 H18 O2

MOL WT : 194.28

------------------------------ 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) = 3.74

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

Boiling Pt (deg C): 236.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.039 (Modified Grain method)

VP (Pa, 25 deg C) : 5.2 (Modified Grain method)

Subcooled liquid VP: 0.0531 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 30.19

log Kow used: 3.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 40.304 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.53E-004 atm-m3/mole (4.59E+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: 3.302E-004 atm-m3/mole (3.346E+001 Pa-m3/mole)

VP: 0.039 mm Hg (source: MPBPVP)

WS: 30.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.74 (KowWin est)

Log Kaw used: -1.732 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.472

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6453

Biowin2 (Non-Linear Model) : 0.9313

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6430 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6104

Biowin6 (MITI Non-Linear Model): 0.4296

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2802

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): 7.08 Pa (0.0531 mm Hg)

Log Koa (Koawin est ): 5.472

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

Mackay model : 4.24E-007

Octanol/air (Koa) model: 7.28E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.53E-005

Mackay model : 3.39E-005

Octanol/air (Koa) model: 5.82E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.7091 E-12 cm3/molecule-sec

Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.400 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):

2.46E-005 (Junge-Pankow, Mackay avg)

5.82E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 458.4 L/kg (MCI method)

Log Koc: 2.661 (MCI method)

Koc : 847.6 L/kg (Kow method)

Log Koc: 2.928 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.252E-001 L/mol-sec

Kb Half-Life at pH 8: 64.059 days

Kb Half-Life at pH 7: 1.754 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.132 (BCF = 135.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0851 days (HL = 0.8221 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.334 (BCF = 216)

Log BAF Arnot-Gobas method (upper trophic) = 2.335 (BAF = 216.1)

log Kow used: 3.74 (estimated)

Volatilization from Water:

Henry LC: 0.000453 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.224 hours

Half-Life from Model Lake : 152 hours (6.335 days)

Removal In Wastewater Treatment:

Total removal: 31.99 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 18.13 percent

Total to Air: 13.65 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0649 0.521 1000

Water 14.9 900 1000

Soil 84.7 1.8e+003 1000

Sediment 0.378 8.1e+003 0

Persistence Time: 685 hr

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