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CAS Num: 001405-92-1

SMILES : CC(=O)OCC1=CCC(C(C)C2)(C3C2)CC1(C3(C)C)

CHEM : 1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trime

thyl-, acetate, [3R-(3,3a ,7 ,8a)]-

MOL FOR: C17 H26 O2

MOL WT : 262.40

------------------------------ 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) = 5.28

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

Boiling Pt (deg C): 312.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000244 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0325 (Modified Grain method)

Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.6203

log Kow used: 5.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.4256 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 8.24E-004 atm-m3/mole (8.35E+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: 1.358E-004 atm-m3/mole (1.376E+001 Pa-m3/mole)

VP: 0.000244 mm Hg (source: MPBPVP)

WS: 0.62 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.28 (KowWin est)

Log Kaw used: -1.473 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.753

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4289

Biowin2 (Non-Linear Model) : 0.4790

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3353 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3912 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5840

Biowin6 (MITI Non-Linear Model): 0.3292

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3880

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): 0.135 Pa (0.00101 mm Hg)

Log Koa (Koawin est ): 6.753

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

Mackay model : 2.23E-005

Octanol/air (Koa) model: 1.39E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000804

Mackay model : 0.00178

Octanol/air (Koa) model: 0.000111

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.0358 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.309 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):

0.00129 (Junge-Pankow, Mackay avg)

0.000111 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8516 L/kg (MCI method)

Log Koc: 3.930 (MCI method)

Koc : 6026 L/kg (Kow method)

Log Koc: 3.780 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec

Kb Half-Life at pH 8: 23.141 days

Kb Half-Life at pH 7: 231.410 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.153 (BCF = 1423 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2305 days (HL = 1.7 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.820 (BCF = 661.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.833 (BAF = 680.2)

log Kow used: 5.28 (estimated)

Volatilization from Water:

Henry LC: 0.000824 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.804 hours

Half-Life from Model Lake : 166.4 hours (6.934 days)

Removal In Wastewater Treatment:

Total removal: 85.80 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 81.96 percent

Total to Air: 3.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0396 0.514 1000

Water 9.38 900 1000

Soil 86 1.8e+003 1000

Sediment 4.59 8.1e+003 0

Persistence Time: 962 hr

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